{ "model": "Hchain", "lattice": "chain", "n_sites": 30, "boundary": "O", "params": { "N_up": 15, "N_dn": 15, "R": 3.6, "basis": "STO-6G" }, "instance_id": "Hchain/chain_30_O_R3.6_sto6g", "rows": [ { "energy": -14.4656, "sigma": 0.0002, "energy_variance": null, "dof": 30, "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": "-14.4656 0.0002 (total for N = 30; 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_30_OBC/R_3.6/AFQMC_basis-STO 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 } }, { "energy": -14.417578, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.417578 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/DMET_2_basis-STO 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 (commit 2017-10-09 by the first author), fetched fresh from raw.githubusercontent.com on 2026-10-24 and compared with sources/1705.01608-data-b99a183.tsv; method text: PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text, Appendix A 3 a", "location": "file N_30_OBC/R_3.6/DMET_2_basis-STO (single number, total energy in Hartree with nuclear repulsion)", "reported_as": "-14.417578 (total, Hartree, N = 30)", "conversion": "-14.417578 / 30 = -0.4805859333 Ha per atom; stored eps x N = -14.417578 (difference 0.0e+0)", "note": "N = 30, open chain, R = 3.6 bohr, STO-6G, N_up = N_dn = 15, DMET[2] with FCI solver; bound_type projected (RULES 13.4); no sigma (deterministic). Number first printed in the dataset; not printed in the journal or arXiv v2 tables (text search of both). No other row with this value on the instance; data/Hchain does not exist (track 3 held), so no cross-batch duplicate.", "secondary_of": null, "source_entry": "h-motta17-dmet-c2#24 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-14.417578 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/DMET_2_basis-STO 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": -14.463291, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.463291 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/DMET_5_basis-STO 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": "-14.463291 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/DMET_5_basis-STO 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": -14.46061, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.46061 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/DMRG_basis-STO 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_30_OBC/R_3.6/DMRG_basis-STO (the paper prints no finite-N DMRG value: Tables II-IV have no DMRG column, Table V is TDL)", "reported_as": "-14.46061 (Hartree, total for N = 30, nuclear repulsion included)", "conversion": "total as printed; per atom -14.46061/30 = -0.4820203333 = stored eps -0.4820203333", "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#49 (qmbl-verify 2026-10-23/24, verified)" } }, "corrections": [ { "field": "confidence", "from": "high", "to": "medium", "checked_on": "2026-10-24", "reported_as": "-14.46061 (total for N = 30)", "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": -12.3395987816, "sigma": null, "energy_variance": null, "dof": 30, "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": "-12.3395987816344 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/RHF_basis-STO 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 (raw files re-fetched 2026-10-24 into sources/hydrogen-benchmark-PRX-b99a183-rhf/, content-identical (after trimming the trailing newline) to sources/1705.01608-data-b99a183.tsv); paper read as journal text PRX 7, 031059 and arXiv:1705.01608v2", "location": "dataset file N_30_OBC/R_3.6/RHF_basis-STO", "reported_as": "-12.3395987816344 (file content, Hartree, total for N = 30; no error bar in the file)", "conversion": "stored as the total: -12.3395987816344; per atom -12.3395987816344 / 30 = -0.411319959", "note": "TSV and raw file content agree; instance N = 30, open chain, R = 3.6 bohr, STO-6G (README: STO = STO-6G), N_up = N_dn = 15 (closed-shell RHF of the neutral chain); total in Hartree with nuclear repulsion (dataset convention, checked on H10 STO-6G RHF against pyscf to 3e-6 and on H50 STO-6G against Hachmann 2006 E_RHF totals); RHF lies above UHF in the same basis and below the next-smaller basis; bound_type variational, sigma null, peer_reviewed true; number first printed in the dataset (paper prints no finite-N RHF for N = 30/50), so dataset citation is right. Basis increments per atom are family-consistent with N = 10/30/50.", "secondary_of": null, "source_entry": "h-motta17-rhf-c2#18 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-12.3395987816344 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/RHF_basis-STO 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": -13.3262, "sigma": null, "energy_variance": null, "dof": 30, "einf": null, "v_score": null, "method": "GW", "ansatz": null, "method_detail": "fully self-consistent", "method_as_published": "GW [fully self-consistent]", "family": "other", "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": "-13.3262 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/SC-GW_basis-STO 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 file fetched raw from GitHub at b99a183 and compared mechanically with the committed TSV (check.mjs); journal and arXiv v2 text searched for the total and the per-atom value at 4-6 digits (textsearch.mjs): no SC-GW print, only coincidental hits in other columns", "location": "data repository file N_30_OBC/R_3.6/SC-GW_basis-STO (number first printed in the dataset; paper is the method reference, Appendix B: 'Data not included in the appendixes are available online [11]')", "reported_as": "-13.3262 (file content, total energy in Hartree)", "conversion": "none: file total = stored total -13.3262 Ha (eps -0.4442066666666667 x 30)", "note": "Raw file, TSV and stored row agree exactly. Instance agrees: N = 30 equally spaced protons, open chain (dataset directory N_30_OBC), R = 3.6 bohr, STO-6G (README: 'STO: STO-6G'), N_up = N_dn = 15 (Sec. II). Method SC-GW = fully self-consistent GW (Sec. III list; App. A 3 c: HF-initialised G, P = GG, W from Dyson, Sigma = -GW, total energy from Sigma and G, beta = 100/Ha, relative precision 1e-7), computed by the paper's collaboration for this study (own result, not quoted); bound_type approximate (RULES 13.4 lists GW), sampled false, sigma null (deterministic, no error bar printed or in the file) agree. Totals include nuclear repulsion (Table II and dataset are the same quantity: per atom x N = file total). SC-GW variant: Hamiltonian H (Pauli 'zero terms' kept, App. A 4 d), not H': the dataset N = 30 and 50 STO-6G values at this R extrapolate linearly in 1/N to -0.44446, 0 mEh from the SC-GW(H) TDL file (-0.44446, = Table V SC-GW) and 44.64 mEh from SC-GW(H') (-0.4891). Lowest exact/variational row on the instance: DMRG -14.46061 (variational); this row lies 1134.41 mEh above it. No duplicate: no data/Hchain file exists, no other sweep row on the instance carries this number from another batch; no other GW row on the instance; no code link or artifacts on the row; no held entry for SC-GW.", "secondary_of": null, "source_entry": "h-motta17-gw#28 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-13.3262 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/SC-GW_basis-STO 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": -14.4847387, "sigma": null, "energy_variance": null, "dof": 30, "einf": null, "v_score": null, "method": "SEET", "ansatz": null, "method_detail": "CI-GF2_m(6,SAO)", "method_as_published": "SEET [CI-GF2_m(6,SAO)]", "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": "-14.4847387 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/SEET_CI-GF2_mix(6,SAO)_basis-STO 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 file fetched raw from github.com/simonsfoundation/hydrogen-benchmark-PRX at commit b99a183 (raw/seet-files-b99a183.json), compared byte for byte with the committed TSV sources/1705.01608-data-b99a183.tsv and with the stored row (check.mjs); paper conventions from the PRX journal text", "location": "dataset N_30_OBC/R_3.6/SEET_CI-GF2_mix(6,SAO)_basis-STO (number first printed in the dataset; the paper shows the N = 30 values only through the TDL extrapolation, Table V)", "reported_as": "-14.4847387 (total for N = 30, Hartree)", "conversion": "stored eps -0.4828246233333333 * 30 = -14.4847387; dataset -14.4847387; difference 0", "note": "N = 30, OBC, R = 3.6 bohr, STO-6G (dataset basis key STO, README: STO = STO-6G), N_up = N_dn = 15, total with nuclear repulsion (consistent with the DMRG totals of the same instance), bound_type projected (RULES §13.4), sigma null (deterministic; the file carries no second number), peer_reviewed true, citation to the dataset with the paper as method reference matches RULES §8. method_detail matches the dataset label (paper notation SEET(CI/GF2)-m(6,SAO)). No duplicate: no data/Hchain file exists and no other sweep row on the instance has this number. Lies 0.024129 Ha below the lowest non-exact variational row on the instance (DMRG, -14.46061); per the 2026-10-24 ruling this gets no flag.", "secondary_of": null, "source_entry": "h-motta17-seet#92 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-14.4847387 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/SEET_CI-GF2_mix(6,SAO)_basis-STO 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": -14.437326, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.437326 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UCCSD(T)_basis-STO 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_30_OBC/R_3.6/UCCSD(T)_basis-STO (the paper prints no UCCSD(T) value for N = 30 in basis STO-6G: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI the thermodynamic limit)", "reported_as": "-14.437326 (Hartree, total for N = 30, nuclear repulsion included)", "conversion": "total as printed; per atom -14.437326 / 30 = -0.481244200 = stored eps -0.4812442", "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 = 30, R = 3.6 bohr, neutral, N_up = N_dn = N/2 (Sec. II), basis STO-6G; 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)", "secondary_of": null, "source_entry": "h-motta17-uccsd-t-#70 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-14.437326 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UCCSD(T)_basis-STO 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": -14.437077, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.437077 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UCCSD_basis-STO 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_30_OBC/R_3.6/UCCSD_basis-STO (the paper prints no finite-basis UCCSD value for N = 30 in STO-6G: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)", "reported_as": "-14.437077 (total, Hartree)", "conversion": "stored per atom -0.4812359 x 30 = -14.437077; equals the file value", "note": "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#79 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-14.437077 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UCCSD_basis-STO 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": -14.2918057404, "sigma": null, "energy_variance": null, "dof": 30, "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": "-14.2918057404 (total for N = 30)", "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UHF_basis-STO 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 b99a183 (data commit d54c7fa by the first author, 2017-10-09; b99a183 is a README update minutes later and still HEAD on 2026-10-24); raw UHF files re-fetched 2026-10-24 into sources/hydrogen-benchmark-PRX-b99a183-uhf/ and sources/1705.01608-data-raw-uhf-c2.json, identical to sources/1705.01608-data-b99a183.tsv for all 70 files; paper read as journal text PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text", "location": "dataset file N_30_OBC/R_3.6/UHF_basis-STO", "reported_as": "-14.2918057404 (file content, Hartree, total for N = 30; no error bar in the file)", "conversion": "stored as the total: -14.2918057404; per atom -14.2918057404 / 30 = -0.476393525", "note": "TSV and raw file agree; instance N = 30, open chain, R = 3.6 bohr, STO-6G (README: STO = STO-6G), N_up = N_dn = 15 (paper: N_up = N_dn = N/2); total in Hartree with nuclear repulsion (dataset convention: N_10 R_1.8 UHF_basis-STO -5.27744870209 / 10 = -0.527745 = Table II UHF column, journal and arXiv v2); UHF 65.074 mEh per atom below RHF of the same basis; bound_type variational (Table I: HF variational 'Yes'; RULES §13.4), sigma null (file holds one number), peer_reviewed true, number first printed in the dataset (the paper prints finite-N UHF only for H10), so the dataset citation is right; no duplicate on the instance (no other UHF row; data/ has no Hchain directory). Cross-check: (E50 - E30)/20 of the STO-6G UHF files reproduces Table V's TDL UHF column to <= 2.1e-5 Eh per atom at every R >= 1.8 (e.g. R = 3.6: -0.476573).", "secondary_of": null, "source_entry": "h-motta17-uhf-c2#18 (qmbl-verify 2026-10-23/24, verified)" } }, "sampled": false, "corrections": [ { "field": "sampled", "to": false, "reported_as": "-14.2918057404 (total for N = 30)", "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_30_OBC/R_3.6/UHF_basis-STO 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": -14.45916, "sigma": 0.00093, "energy_variance": null, "dof": 30, "einf": null, "v_score": null, "method": "FCIQMC", "ansatz": null, "method_detail": "GUGA-FCIQMC, no initiator", "method_as_published": "E_FCIQMC (GUGA-FCIQMC, no initiator)", "family": "FCIQMC / CC", "bound_type": "projected", "bound_type_reason": "FCIQMC is projected, also without the initiator approximation: a stochastic projection is not a bound (rule of 2026-10-20)", "reference": "Kai Guther, Robert J. Anderson, Nick S. Blunt et al., NECI: N -Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods, The Journal of Chemical Physics 153, 034107 (2020), arXiv:2006.14956, doi:10.1063/5.0005754", "peer_reviewed": true, "source": "track3-2026-10-20", "provenance": "primary", "verified": { "checked_on": "2026-10-20", "method": "source text of arXiv:2006.14956 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading (Sonnet reader)", "reported_as": "-0.481972(31) Ha per atom", "note": "Table II; sources/2006.14956.txt line 1485; version read: arXiv text; journal copy not reached (publisher returned HTTP 403 or a login page, 2026-10-21); read again when reachable (RULES.md §8) | Table II caption line 1471: 'energy per site E/L'; columns '[Eh]'; 'r = 3.6 a0' (line 1473); 'STO-6G' (line 1471) | Boundary not stated; linear chain of Motta et al. taken as open. Per-atom value, total = N x value by loader. Nuclear repulsion not stated (Eref per site -0.48 at 3.6 bohr suggests included). | reader confidence medium", "secondary_of": null }, "artifacts": { "code": "https://github.com/ghb24/NECI_STABLE", "read_from": { "quote": "The NECI program can be obtained at https://github. com/ghb24/NECI_STABLE, the development version can be obtained from the corresponding author upon reasonable request.", "location": "XVIII. Data Availability Statement (sources/2006.14956.txt, lines 1776-1778)", "checked_on": "2026-10-22", "pass": "passes/track3/code-links-2026-10-22-hydrogen.json" } }, "corrections": [ { "field": "bound_type", "from": null, "to": "projected", "checked_on": "2026-10-24", "reported_as": "-0.481972(31) Ha per atom", "location": "Table II, row L=30 S=0 (sources/2006.14956.txt line 1485); caption lines 1469-1475", "version_read": "arXiv:2006.14956v1 (only version; QMBL copy sources/2006.14956.txt, pypdf layout text, lines 1469-1485). Journal version J. Chem. Phys. 153, 034107 (2020) not reached: doi.org/pubs.aip.org returned HTTP 403 to node fetch and HTTP 429 'Too Many Requests' in the automation browser, 2026-10-24; Unpaywall/OpenAlex list no repository copy of the published version (MPG.PuRe and arXiv hold the submitted version). Primary named by the caption: W. Dobrautz, PhD thesis, Univ. Stuttgart (2019), doi:10.18419/opus-10593, PDF werner_dobrautz_thesis_ub_abgabe_v2.pdf from elib.uni-stuttgart.de, pypdf layout text, Table 4.8 (thesis p. 111, PDF page 127)", "conversion": "-0.481972 x 30 = -14.45916 Ha total; sigma 0.000031 x 30 = 0.00093 Ha", "reason": "Ruling 2026-10-20 (prior-findings.md, passes 2026-10-16 to 10-19): FCIQMC is `projected` even with the initiator error converged. Caption: 'The GUGA-FCIQMC results were obtained without the initiator approximation' - the ruling covers FCIQMC as a method class, so no-initiator FCIQMC also files as projected, not null. Stored bound_type_reason ('not in RULES list') predates the ruling.", "source_entry": "h-p-2006-14956#2 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)" }, { "field": "bound_type_reason", "from": "FCIQMC without initiator approximation is stochastic FCI-exact in the limit but not in RULES list; stated walker convergence not checked", "to": "FCIQMC is projected, also without the initiator approximation: a stochastic projection is not a bound (rule of 2026-10-20)", "checked_on": "2026-10-24", "reported_as": "-0.481972(31) Ha per atom", "location": "Table II, row L=30 S=0 (sources/2006.14956.txt line 1485); caption lines 1469-1475", "version_read": "arXiv:2006.14956v1 (only version; QMBL copy sources/2006.14956.txt, pypdf layout text, lines 1469-1485). Journal version J. Chem. Phys. 153, 034107 (2020) not reached: doi.org/pubs.aip.org returned HTTP 403 to node fetch and HTTP 429 'Too Many Requests' in the automation browser, 2026-10-24; Unpaywall/OpenAlex list no repository copy of the published version (MPG.PuRe and arXiv hold the submitted version). Primary named by the caption: W. Dobrautz, PhD thesis, Univ. Stuttgart (2019), doi:10.18419/opus-10593, PDF werner_dobrautz_thesis_ub_abgabe_v2.pdf from elib.uni-stuttgart.de, pypdf layout text, Table 4.8 (thesis p. 111, PDF page 127)", "conversion": "-0.481972 x 30 = -14.45916 Ha total; sigma 0.000031 x 30 = 0.00093 Ha", "reason": "goes with the bound_type correction of the same entry; the old reason predates the rule of 2026-10-20", "source_entry": "h-p-2006-14956#2 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)" } ] } ], "url": "https://qmbl.org/i/Hchain/chain_30_O_R3.6_sto6g/", "per_site_divisor": 30, "per_site_label": "E/N (Ha)", "best": { "exact": null, "variational": { "energy": -14.46061, "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": -0.4820203333333334 }, "projected": { "energy": -14.4847387, "sigma": null, "method": "SEET", "ansatz": null, "method_detail": "CI-GF2_m(6,SAO)", "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": -0.4828246233333333 }, "extrapolated": null, "approximate": { "energy": -14.437326, "sigma": null, "method": "UCCSD(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": -0.4812442 }, "below_exact": [] }, "no_best_reason": null, "record": { "energy": -14.4847387, "sigma": null, "method": "SEET", "ansatz": null, "method_detail": "CI-GF2_m(6,SAO)", "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": -0.4828246233333333 }, "no_record_reason": null }