{ "model": "Hchain", "lattice": "chain", "n_sites": 10, "boundary": "O", "params": { "N_up": 5, "N_dn": 5, "R": 1, "basis": "cc-pVDZ" }, "instance_id": "Hchain/chain_10_O_R1_ccpvdz", "rows": [ { "energy": -4.2199, "sigma": 0.0006, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "ph-AFQMC", "ansatz": null, "method_detail": "", "method_as_published": "AFQMC [phaseless]", "family": "AFQMC / GFMC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.2199 0.0006 (total for N = 10; second number the stated uncertainty)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/AFQMC_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (data committed in d54c7fa, 2017-10-09, by the first author): raw file fetched from raw.githubusercontent.com at b99a183 and byte-compared with sources/1705.01608-data-b99a183.tsv (scripts/fetch_raw.mjs, raw-compare2.json); paper read for conventions (PRX 7, 031059 (2017), journal text sources/1705.01608-PhysRevX.7.031059.txt (published 2017-09-28, corrected 2021-03-24); arXiv:1705.01608v2 (dated 2017-11-08), sources/1705.01608.txt)", "location": "dataset file N_10_OBC/R_1.0/AFQMC_basis-DZ (no finite-N AFQMC value for this N/basis/trial is printed in the paper, whose finite-N tables cover H10 in STO-6G and CBS only)", "reported_as": "-4.2199 0.0006 (file content: total energy in Hartree with nuclear repulsion, then its 1-sigma statistical error)", "conversion": "total stored as is (-4.2199); eps = -4.2199/10 = -0.4219900000; sigma 0.0006/10 = 6.000000e-05 per atom", "note": "open chain N = 10, R = 1 bohr, N_up = N_dn = 5, basis cc-pVDZ (README: DZ = cc-pVDZ); projected (phaseless AFQMC, UHF trial), own computation. Block DMRG on the same instance '-4.2186': AFQMC - DMRG = -0.1300 mEh/atom, +1.33 sigma beyond DMRG's 0.05 mEh/atom tolerance (below 3, no flag). peer_reviewed: the data were committed 11 days after publication (see report).", "secondary_of": null, "source_entry": "h-motta17-afqmc-c1#6 (qmbl-verify 2026-10-23/24, verified)" } } }, { "energy": -4.200776, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 2 atoms", "method_as_published": "DMET [fragment of 2 atoms]", "family": "other", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.200776 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/DMET_2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "journal PRX 7, 031059 (2017) text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files fetched 2026-10-24 (run sources/1705.01608-data-raw-dmet-c1.json) and the committed TSV; node scripts out/h-motta17-dmet-c1/verify.mjs, rank.mjs", "location": "dataset file N_10_OBC/R_1.0/DMET_2_basis-DZ = '-4.200776' (raw GitHub file at b99a183 and committed TSV agree)", "reported_as": "-4.200776 (total for N = 10)", "conversion": "printed as the total for N = 10; per atom -0.42007760000000005", "note": "instance (chain, OBC, N = 10, N_up = N_dn = 5, R = 1 bohr, basis cc-pVDZ), fragment size, bound_type projected, sampled false and peer_reviewed agree.", "secondary_of": null, "source_entry": "h-motta17-dmet-c1#0 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.200776 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/DMET_2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.220847, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 5 atoms", "method_as_published": "DMET [fragment of 5 atoms]", "family": "other", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.220847 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/DMET_5_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.220847 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/DMET_5_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.2186, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "DMRG", "ansatz": null, "method_detail": "Block, bond dimension up to 2000", "method_as_published": "DMRG [Block, bond dimension up to 2000]", "family": "tensor network", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.2186 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/DMRG_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom. | Read as the variational energy of the final sweep at bond dimension D = 2000 (Appendix A runs Block with the standard settings of Ref. [66], whose schedule ends at the maximum M; the paper names no extrapolation in the bond dimension). Medium confidence: Ref. [66] also describes extrapolation to zero discarded weight, and the paper does not say whether these energies were extrapolated (ruled 2026-10-24). | reader confidence medium", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (raw file fetched from GitHub, sources/1705.01608-data-raw-dmrg.json, and the committed TSV); paper arXiv:1705.01608 text (dated 2017-11-08) and journal PRX 7, 031059 (2017) text; parsed with python json/str.split", "location": "dataset file N_10_OBC/R_1.0/DMRG_basis-DZ (the paper prints no finite-N DMRG value: Tables II-IV have no DMRG column, Table V is TDL)", "reported_as": "-4.2186 (Hartree, total for N = 10, nuclear repulsion included)", "conversion": "total as printed; per atom -4.2186/10 = -0.42186 = stored eps -0.42186", "note": "OBC equispaced chain, R in bohr, neutral N_up = N_dn = N/2, basis per file name (README: STO = STO-6G, DZ = cc-pVDZ, TZ = cc-pVTZ); Appendix A lists this (N, basis) among the Block DMRG runs, D up to 2000; no uncertainty printed; bound_type variational kept (paper names no bond-dimension extrapolation)", "secondary_of": null, "source_entry": "h-motta17-dmrg#0 (qmbl-verify 2026-10-23/24, verified)" } }, "corrections": [ { "field": "confidence", "from": "high", "to": "medium", "checked_on": "2026-10-24", "reported_as": "-4.2186 (total for N = 10)", "location": "Appendix A (DMRG) and Ref. [66]", "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text", "conversion": "none", "reason": "Ruling 3 (2026-10-24): the Motta 2017 DMRG rows stay variational (final sweep at D = 2000) with medium confidence, since the text does not exclude an extrapolation in the discarded weight.", "source_entry": "ruling 3, 2026-10-24" } ] }, { "energy": -4.21954, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "MRCI+Q", "ansatz": null, "method_detail": "(10,10) CASSCF reference, Davidson correction", "method_as_published": "MRCI+Q [(10,10) CASSCF reference, Davidson correction]", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-0.421954 per atom", "note": "Table IV, R = 1 row; sources/1705.01608.txt line 1401; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.0/MRCI+Q_basis-DZ: -4.21954063 | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "arXiv:1705.01608 (sources/1705.01608.txt, layout text) and journal PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (sources/1705.01608-data-b99a183.tsv); compared by out/h-motta17-mrci-q/check2.mjs", "location": "Table IV, R = 1 row, column cc-pVDZ (arXiv line 1401, journal line 1315); dataset N_10_OBC/R_1.0/MRCI+Q_basis-DZ", "reported_as": "-0.421954 (Hartree per atom; journal prints -0.421 954)", "conversion": "-0.421954 x 10 = -4.21954 Ha total; dataset -4.21954063 (total), table - dataset/10 = 6.3e-8 per atom (rounded)", "note": "N = 10, OBC, neutral S_z = 0, R in bohr, basis mapping DZ/TZ/QZ/5Z -> cc-pVxZ right, nuclear repulsion included; internally contracted MRCI (Werner-Knowles, MOLPRO) from a (10,10) CASSCF state with Davidson correction; bound_type projected per RULES 13.4; sigma null correct (deterministic).", "secondary_of": null, "source_entry": "h-motta17-mrci-q#1 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-0.421954 per atom", "location": "Table IV, R = 1 row; sources/1705.01608.txt line 1401; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_1.0/MRCI+Q_basis-DZ: -4.21954063", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.21522786, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "MRCI", "ansatz": null, "method_detail": "(10,10) CASSCF reference, internally contracted", "method_as_published": "MRCI [(10,10) CASSCF reference, internally contracted]", "family": "FCIQMC / CC", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.21522786 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/MRCI_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw file fetched with node (out/h-motta17-mrci/fetch_mrci.mjs) and compared mechanically (out/h-motta17-mrci/compare.mjs); conventions from Phys. Rev. X 7, 031059 (2017), journal text sources/1705.01608-PhysRevX.7.031059.txt and arXiv:1705.01608 (text dated November 8, 2017), sources/1705.01608.txt", "location": "N_10_OBC/R_1.0/MRCI_basis-DZ", "reported_as": "-4.21522786 (total for N = 10, Hartree)", "conversion": "per atom -4.21522786 / 10 = -0.421522786; stored eps -0.421522786", "note": "Value byte-identical in the GitHub raw file N_10_OBC/R_1.0/MRCI_basis-DZ at b99a183 (fetched 2026-10-24) and in the committed TSV; eps x 10 = total exactly; N=10 OBC, N_up=N_dn=5, R=1 bohr, basis cc-pVDZ (README key DZ); bound_type variational (ic-MRCI, Table I 'Variational: Yes'), sampled false, sigma null correct (single number, deterministic); method_detail matches Appendix A c. MRCI - MRCI+Q (same basis, dataset) = 0.00431277 Ha >= 0; MRCI - DMRG (dataset) = 0.00337214 Ha. The paper prints no MRCI value in cc-pVxZ (Table IV is MRCI+Q only); dataset is the first print, as the row's evidence says. No duplicate: data/Hchain does not exist in the worktree, and no other track-3 row on this instance carries this number.", "secondary_of": null, "source_entry": "h-motta17-mrci#0 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.21522786 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/MRCI_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.18755018, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "PC-NEVPT2", "ansatz": null, "method_detail": "(10,10) CASSCF reference", "method_as_published": "PC-NEVPT2 [(10,10) CASSCF reference]", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.18755018 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/PC-NEVPT2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "arXiv:1705.01608v2 (2017-11-06; project PDF re-extracted with pypdf layout mode, out/h-motta17-pc-nevpt2/arxiv_layout.txt, byte-identical to sources/1705.01608.txt) and journal PRX 7, 031059 (2017) (publisher PDF fetched 2026-10-24 into the shared cache, sources/1705.01608-PhysRevX.7.031059.pdf, pypdf layout mode, out/h-motta17-pc-nevpt2/journal_layout.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183, every NEVPT2 file fetched raw from GitHub (sources/1705.01608-data-raw-pc-nevpt2.json) and compared with the committed TSV by out/h-motta17-pc-nevpt2/check.mjs", "location": "dataset file N_10_OBC/R_1.0/PC-NEVPT2_basis-DZ (raw GitHub file HTTP 200 = committed TSV line); the finite-basis PC-NEVPT2 energies are printed in no table of either version (Tables II-IV read: Table II is STO-6G without NEVPT2, Table III is CBS, Table IV is MRCI+Q only)", "reported_as": "-4.18755018 (Hartree, total for H10)", "conversion": "stored eps -0.418755018 x 10 = -4.18755018; raw file - stored = 0.0e+0", "note": "N = 10, OBC (equispaced line), N_up = N_dn = 5, R = 1 bohr, basis cc-pVDZ (dataset README: 'DZ : cc-pVDZ', 'TZ : cc-pVTZ', 'QZ : cc-pVQZ'); total with nuclear repulsion (Eq. 1); PC-NEVPT2 from a (10,10) CASSCF zeroth-order state in MOLPRO (App. A); approximate per RULES 13.4 (Table I: NEVPT2 not variational); sigma null correct (deterministic, no uncertainty in the file). The PC label matches the paper: PC-NEVPT2 lies below SC-NEVPT2 at all 35 points, and the CBS files match the PC-NEVPT2 column of Table III (the dataset README's one-line definitions of PC and SC are swapped, a typo in the README only). No duplicate: no other row on the instance carries this number (data/Hchain does not exist; sweep-rows checked).", "secondary_of": null, "source_entry": "h-motta17-pc-nevpt2#0 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.18755018 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/PC-NEVPT2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.217751, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "RCCSD(T)", "ansatz": null, "method_detail": "", "method_as_published": "RCCSD(T)", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.217751 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, authors' upload, CC BY 4.0): raw file fetched fresh from raw.githubusercontent.com on 2026-10-24 (sources/1705.01608-data-raw-rccsd-t.json, out/h-motta17-rccsd-t--c1/fetch_raw.mjs) and compared byte-for-byte with the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv (compare.py); conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated 2017-11-08, PDF stamp 'arXiv:1705.01608v2'), sources/1705.01608.txt; table cells parsed with python (out/h-motta17-rccsd-t--c1/compare.py)", "location": "dataset file N_10_OBC/R_1.0/RCCSD(T)_basis-DZ (the paper prints no finite-basis RCCSD(T) value for this N and basis: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)", "reported_as": "-4.217751 (Hartree, total for N = 10, nuclear repulsion included)", "conversion": "total as printed; per atom -4.217751 / 10 = -0.421775100 = stored eps -0.42177509999999996", "note": "RCCSD(T) on an RHF reference (Sec. III, journal lines 226-229; App. A 1, PySCF, journal lines 806-820); open equispaced chain, R in bohr, neutral, N_up = N_dn = N/2 (lowest-energy RHF determinant); bound_type approximate per RULES §13.4 (CCSD(T), provisional 2026-10-21); no sigma for a finite-basis deterministic energy; the UCCSD(T) row of the same paper on this instance (pass 57, '-4.217751 (total for N = 10)') carries the identical number: at these R the UHF solution collapses to RHF (paper Sec. IV C: 'using UHF as a reference gives numerically indistinguishable results, except for very short bond lengths and large sizes'), so the two cells are one calculation; same batch, not a duplicate-row from another batch", "secondary_of": null, "source_entry": "h-motta17-rccsd-t--c1#2 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.217751 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.214438, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "RCCSD", "ansatz": null, "method_detail": "", "method_as_published": "RCCSD", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.214438 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "journal PRX 7, 031059 (2017) publisher PDF, pypdf layout extraction (raw/journal-layout.txt), cross-read with the project text sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 PDF (dated November 8, 2017), pypdf layout (raw/arxiv-layout.txt) and sources/1705.01608.txt; data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files fetched raw from GitHub 2026-10-24 (raw/rccsd-files-b99a183.json) and compared with sources/1705.01608-data-b99a183.tsv by check.mjs", "location": "dataset file N_10_OBC/R_1.0/RCCSD_basis-DZ (github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183, 2017-10-09, uploaded by the authors); raw GitHub content '-4.214438' equals the committed TSV line", "reported_as": "-4.214438 (file content, total for N = 10, Hartree)", "conversion": "stored eps -0.4214438 x 10 = -4.214438 = file value; -4.214438 / 10 = -0.42144380 per atom", "note": "Instance agrees: equally spaced H10 chain, open (finite molecule), R = 1 bohr, dataset basis label DZ = cc-pVDZ (README basis list), N_up = N_dn = 5. Number first printed in the dataset, cited to it with the paper as method reference (RULES 8); the paper prints no finite-basis RCCSD table for N = 10 beyond STO-6G. bound_type projected (RULES 13.4), sampled false, sigma null (file holds one number) agree. Same-instance dataset values: DMRG -4.2186, MRCI+Q -4.21954063, AFQMC -4.2199; the row is above every DMRG/AFQMC/MRCI+Q value on the instance. Computed with near-linear-dependent basis vectors removed at overlap threshold 1e-7 (App. A a: affects cc-pVTZ/QZ at R < 1.6 and cc-pVDZ at R < 1.4; the authors give ~1e-6 Ha per atom as the size of threshold effects): noted, not a different instance. Duplicate scan: no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number. The 1705.01608 UCCSD row (pass 62) prints the same number because the UHF solution collapses to RHF at this geometry; a separate dataset file and column, a different method label, not a duplicate-row.", "secondary_of": null, "source_entry": "h-motta17-rccsd-c1#2 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.214438 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.01006600635, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "restricted", "method_as_published": "RHF", "family": "mean field", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.010066006349 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw file fetched from raw.githubusercontent.com (raw-rhf-b99a183.json), compared with the committed TSV and the stored row by compare.mjs", "location": "dataset file N_10_OBC/R_1.0/RHF_basis-DZ (number first printed in the dataset; Table II prints RHF only for H10 STO-6G; journal Appendix B: 'Data not included in the appendixes are available online [11]', Ref. [11] = this repository)", "reported_as": "-4.010066006349 (total Hartree for N = 10)", "conversion": "total as printed; per atom -4.010066006349/10 = -0.4010066006349 (stored eps identical to 1e-12); no uncertainty in the file, sigma null", "note": "Instance chain N = 10, open (folder N_10_OBC), R = 1 bohr (folder R_1.0), basis cc-pVDZ (README basis list 'DZ : cc-pVDZ'), N_up = N_dn = 5. RHF variational (RULES 13.4), deterministic. Raw file equals the committed TSV. No same-number row from another batch on this instance (the track-3 HF rows from arXiv:1911.01618 on the R = 1.0 cc-pVTZ/QZ/5Z instances, pass_index 1517/1519/1521, store -0.41393/-0.41505/-0.41550 per atom, 1-3e-5 per atom away from these: a different computation, not a duplicate; its cc-pVDZ value -0.40101 was already held as a duplicate of this batch). Appendix A 1 a (journal txt ~lines 769-778): for cc-pVTZ/QZ/5Z at R < 1.6 and cc-pVDZ at R < 1.4 'We remove linearly dependent vectors with an overlap threshold of 10^-7' and a smaller threshold 'in the Hartree-Fock calculation' would change the energy 'by ~10^-6 EHa per atom'; the energy is then RHF in the thresholded (sub)space of cc-pVDZ, still an upper bound for the instance.", "secondary_of": null, "source_entry": "h-motta17-rhf-c1#2 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.010066006349 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/RHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.18520376, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "SC-NEVPT2", "ansatz": null, "method_detail": "(10,10) CASSCF reference", "method_as_published": "SC-NEVPT2 [(10,10) CASSCF reference]", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.18520376 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/SC-NEVPT2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "raw file fetched from github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2d (shared cache sources/hydrogen-benchmark-PRX-b99a183-scnevpt2/), compared mechanically with sources/1705.01608-data-b99a183.tsv (out/h-motta17-sc-nevpt2/check.mjs); method read in PRX 7, 031059 journal PDF Appendix A d (pypdf layout mode)", "location": "dataset file N_10_OBC/R_1.0/SC-NEVPT2_basis-DZ", "reported_as": "-4.18520376", "conversion": "total as printed (file is the H10 total in Hartree, nuclear repulsion included); per atom -4.18520376 / 10 = -0.418520376", "note": "raw file = TSV = stored total to 1e-9; basis key DZ = cc-pVDZ (dataset README basis list); N = 10 open chain, R = 1 bohr, N_up = N_dn = 5; SC-NEVPT2 on a (10,10) CASSCF zeroth-order state (Appendix A d, journal p. 14), Molpro; approximate (RULES 13.4, NEVPT2); deterministic, no uncertainty in the file, sigma null correct; dataset-only number, cited to the dataset with the paper as method reference (RULES 8); no other row on this instance prints the same number (sweep file checked; data/Hchain does not exist)", "secondary_of": null, "source_entry": "h-motta17-sc-nevpt2#0 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.18520376 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/SC-NEVPT2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.217751, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "UCCSD(T)", "ansatz": null, "method_detail": "", "method_as_published": "UCCSD(T)", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.217751 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, repository HEAD on 2026-10-24, README: CC BY 4.0); all 90 UCCSD(T)_* files fetched raw from GitHub (sources/1705.01608-data-raw-uccsd-t.json, out/h-motta17-uccsd-t-/fetch_raw.mjs), byte-equal to the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv; comparison by out/h-motta17-uccsd-t-/check.py; conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated November 8, 2017), qmbl-wt-hydrogen/sources/1705.01608.txt", "location": "dataset file N_10_OBC/R_1.0/UCCSD(T)_basis-DZ (the paper prints no UCCSD(T) value for N = 10 in basis cc-pVDZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI the thermodynamic limit)", "reported_as": "-4.217751 (Hartree, total for N = 10, nuclear repulsion included)", "conversion": "total as printed; per atom -4.217751 / 10 = -0.421775100 = stored eps -0.42177509999999996", "note": "UCCSD(T) = CCSD with perturbative triples on a UHF reference (journal Sec. III lines 234-237: 'using UHF as a reference state'; dataset README: 'unrestricted coupled-cluster ... perturbative treatment of triples'); PySCF (App. A a); open equispaced chain, N = 10, R = 1 bohr, neutral, N_up = N_dn = N/2 (Sec. II), basis cc-pVDZ; total energy in Hartree with nuclear repulsion (C1/C2 card); bound_type approximate per RULES 13.4 (CCSD(T) provisional 2026-10-21); deterministic, no sigma; no duplicate in qmbl-wt-hydrogen/data/ (no Hchain model there: track 3 not loaded); identical to the RCCSD(T) row of the same paper on this instance (dataset UHF = RHF within 0.000 mHa here, so the two are one calculation; same batch, the paper/dataset prints both methods, not a duplicate-row)", "secondary_of": null, "source_entry": "h-motta17-uccsd-t-#2 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.217751 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.214438, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "UCCSD", "ansatz": null, "method_detail": "", "method_as_published": "UCCSD", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.214438 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "journal PDF PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.pdf) and arXiv:1705.01608v2 PDF (dated November 8, 2017), both extracted with pypdf layout mode (out/h-motta17-uccsd-c1/raw/*-layout.txt); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, every UCCSD_* file fetched raw from GitHub on 2026-10-24 (raw/uccsd-files-b99a183.json), byte-equal to the committed TSV", "location": "data repository file N_10_OBC/R_1.0/UCCSD_basis-DZ (the paper prints no finite-basis UCCSD value for N = 10 in cc-pVDZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)", "reported_as": "-4.214438 (total, Hartree)", "conversion": "stored per atom -0.42144380000000004 x 10 = -4.214438; equals the file value", "note": "identical to the RCCSD value of the same paper on this instance (UHF collapses to RHF here, dataset UHF = RHF); not a duplicate-row: the paper prints both methods; near-linearly-dependent basis functions removed at overlap threshold 1e-7 (App. A a: 'cc-pVTZ, cc-pVQZ, and cc-pV5Z at geometries R < 1.6 aB and cc-pVDZ at R < 1.4 aB'); the paper puts the effect at ~1e-6 Ha per atom; N_up = N_dn = N/2, OBC, R in bohr, total with nuclear repulsion, bound_type and peer_reviewed agree; no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number", "secondary_of": null, "source_entry": "h-motta17-uccsd-c1#2 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.214438 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.01006600635, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "HF", "ansatz": null, "method_detail": "unrestricted", "method_as_published": "UHF", "family": "mean field", "bound_type": "variational", "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "-4.010066006349 (total for N = 10)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw UHF file fetched from raw.githubusercontent.com (raw-uhf-b99a183.json), compared with the committed TSV, the stored row, the journal text (PRX 7, 031059) and arXiv:1705.01608v2 text by compare.mjs; QMBL pyscf FCI/RHF for STO-6G", "location": "dataset file N_10_OBC/R_1.0/UHF_basis-DZ (number first printed in the dataset; the journal cites the repository as Ref. [11], Appendix B 'Data not included in the appendixes are available online [11]')", "reported_as": "-4.010066006349 (total Hartree for N = 10)", "conversion": "total as printed; per atom -4.010066006349/10 = -0.401006600635 (stored eps identical to 1e-12); no uncertainty in the file, sigma null", "note": "Instance chain, N = 10, open (dataset folder N_10_OBC), R = 1 bohr, basis cc-pVDZ, N_up = N_dn = 5. UHF = unrestricted Hartree-Fock (journal method list, Ref. [51] Pople-Nesbet): variational (RULES 13.4), deterministic, method_detail empty, peer_reviewed true. Raw file equals the committed TSV; UHF decreases monotonically DZ > TZ > QZ > 5Z (order_check.mjs). Dataset UHF minus RHF: 0 Ha. No duplicate from another batch: the only same-number row on the instance is the same paper's RHF row (UHF converged to the restricted solution), a different method of the same batch; no data/Hchain file exists (track 3 held).", "secondary_of": null, "source_entry": "h-motta17-uhf-c1#3 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-4.010066006349 (total for N = 10)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_1.0/UHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.1841, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "MP2", "ansatz": null, "method_detail": "HF reference", "method_as_published": "MP2 [HF reference]", "family": "FCIQMC / CC", "bound_type": "approximate", "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, C. Genovese, F. Ma, Z.-H. Cui, R. Sawaya, G. K.-L. Chan, N. Chepiga, P. Helms, C. Jiménez-Hoyos, A. J. Millis, U. Ray, E. Ronca, H. Shi, S. Sorella, E. M. Stoudenmire, S. R. White & S. Zhang, Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases, Phys. Rev. X 10, 031058 (2020), arXiv:1911.01618, doi:10.1103/PhysRevX.10.031058", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:1911.01618 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "HF -0.40101 + MP2 correlation -0.01740 per atom", "note": "SI Table III, row \"DZ\" (NAO 50), HF and MP2 columns; sources/1911.01618-anc-si.txt line 1269; version read: APS Supplemental Material (si.pdf, sources/1911.01618-PhysRevX.10.031058-si.txt) and the arXiv ancillary SI; identical | Hartree per atom, total energy with nuclear repulsion: the cc-pVDZ HF value -0.40101 matches RHF/cc-pVDZ of the 2017 data set (-4.010066006349 for H10).", "secondary_of": null, "second_read": { "checked_on": "2026-10-24", "scope": "value", "method": "APS Supplemental Material of Phys. Rev. X 10, 031058 (si.pdf, published 2020-09-14; text identical byte for byte to the arXiv:1911.01618v2 ancillary SI) and arXiv:1911.01618v1 ancillary SI; pypdf layout mode (extract.py); same numbers in both", "location": "SI Sec. D.1 \"Gaussian basis convergence\", Table III (H10 molecule at OBC, R = 1.0 aB), row DZ (NAO 50), HF and MP2 columns; APS SI p. 21 (text line 1210), arXiv v1 anc SI p. 20 (line 1289)", "reported_as": "HF -0.40101, MP2 correlation -0.01740 (per atom, Hartrees)", "conversion": "(-0.40101) + (-0.01740) = -0.41841 per atom; x 10 = -4.1841 Ha", "note": "Instance: H10 equally spaced, open, R = 1.0 bohr, neutral closed shell (caption 'H10 molecule at OBC (R = 1.0 aB)'); basis label DZ (NAO 50) matches cc-pVDZ by NAO (cc-pVDZ has 5 spherical functions per H). Correlation energy row allowed (13.3): reference HF printed in the same row. bound_type approximate (13.4: finite-order PT) agrees. Own computation, peer reviewed (PRX 10, 031058). No sigma in source (deterministic). Not a duplicate: no other row on this instance has this method (the 2017 data set has no MP2).", "secondary_of": null, "source_entry": "h-p-1911-01618#0 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "HF -0.40101 + MP2 correlation -0.01740 per atom", "location": "SI Table III, row \"DZ\" (NAO 50), HF and MP2 columns; sources/1911.01618-anc-si.txt line 1269; version read: APS Supplemental Material (si.pdf, sources/1911.01618-PhysRevX.10.031058-si.txt) and the arXiv ancillary SI; identical", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] }, { "energy": -4.2147, "sigma": null, "energy_variance": null, "dof": 10, "einf": null, "v_score": null, "method": "CCSD", "ansatz": null, "method_detail": "HF reference", "method_as_published": "CCSD [HF reference]", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)", "reference": "M. Motta, C. Genovese, F. Ma, Z.-H. Cui, R. Sawaya, G. K.-L. Chan, N. Chepiga, P. Helms, C. Jiménez-Hoyos, A. J. Millis, U. Ray, E. Ronca, H. Shi, S. Sorella, E. M. Stoudenmire, S. R. White & S. Zhang, Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases, Phys. Rev. X 10, 031058 (2020), arXiv:1911.01618, doi:10.1103/PhysRevX.10.031058", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:1911.01618 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading", "reported_as": "HF -0.40101 + CCSD correlation -0.02046 per atom", "note": "SI Table III, row \"DZ\" (NAO 50), HF and CCSD columns; sources/1911.01618-anc-si.txt line 1269; version read: APS Supplemental Material (si.pdf, sources/1911.01618-PhysRevX.10.031058-si.txt) and the arXiv ancillary SI; identical | Hartree per atom, total energy with nuclear repulsion: the cc-pVDZ HF value -0.40101 matches RHF/cc-pVDZ of the 2017 data set (-4.010066006349 for H10).", "secondary_of": null }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "HF -0.40101 + CCSD correlation -0.02046 per atom", "location": "SI Table III, row \"DZ\" (NAO 50), HF and CCSD columns; sources/1911.01618-anc-si.txt line 1269; version read: APS Supplemental Material (si.pdf, sources/1911.01618-PhysRevX.10.031058-si.txt) and the arXiv ancillary SI; identical", "checked_on": "2026-10-20", "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).", "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json" } ] } ], "url": "https://qmbl.org/i/Hchain/chain_10_O_R1_ccpvdz/", "per_site_divisor": 10, "per_site_label": "E/N (Ha)", "best": { "exact": null, "variational": { "energy": -4.2186, "sigma": null, "method": "DMRG", "ansatz": null, "method_detail": "Block, bond dimension up to 2000", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "bound_type": "variational", "energy_per_site": -0.42186 }, "projected": { "energy": -4.220847, "sigma": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 5 atoms", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "bound_type": "projected", "energy_per_site": -0.4220847 }, "extrapolated": null, "approximate": { "energy": -4.217751, "sigma": null, "method": "RCCSD(T)", "ansatz": null, "method_detail": "", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "bound_type": "approximate", "energy_per_site": -0.42177509999999996 }, "below_exact": [] }, "no_best_reason": null, "record": { "energy": -4.220847, "sigma": null, "method": "DMET", "ansatz": null, "method_detail": "fragment of 5 atoms", "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059", "bound_type": "projected", "energy_per_site": -0.4220847 }, "no_record_reason": null }