{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 70,
  "boundary": "O",
  "params": {
    "N_up": 35,
    "N_dn": 35,
    "R": 1.8,
    "basis": "STO-6G"
  },
  "instance_id": "Hchain/chain_70_O_R1.8_sto6g",
  "rows": [
    {
      "energy": -37.8514,
      "sigma": 0.0008,
      "energy_variance": null,
      "dof": 70,
      "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": "-37.8514 0.0008 (total for N = 70; 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_70_OBC/R_1.8/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,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "arXiv:1705.01608v2 (6 Nov 2017, sources/1705.01608.txt and .pdf) and journal PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files re-fetched from raw.githubusercontent.com (all HTTP 200) and compared with the committed TSV; node scripts compare.mjs, gap.mjs, others.mjs in this folder",
          "location": "dataset file N_70_OBC/R_1.8/AFQMC_basis-STO",
          "reported_as": "-37.8514 0.0008",
          "conversion": "-37.8514 Eh total (file stores the total, nuclear repulsion included); per atom -37.8514 / 70 = -0.54073429; sigma 0.0008 total = 0.0000114286 per atom",
          "note": "mechanical match: raw GitHub file = committed TSV = reported_as; eps*N and sigma*N reproduce the file to 1e-9; N_up = N_dn = N/2, OBC chain, basis token matches the file's basis key; method AFQMC phaseless, projected, sampled (RULES §13.4); no DMRG or FCI on this instance to test against; number printed only in the dataset; the paper's tables print H10 and TDL values only (searched both texts for the total and the 5-decimal per-atom value: only coincidental TDL-table matches); no duplicate row on the instance (no other AFQMC row in the sweep file; track 3 has no data/Hchain files)",
          "secondary_of": null,
          "source_entry": "h-motta17-afqmc-c2#61 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_70_O_R1.8_sto6g/",
  "per_site_divisor": 70,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": null,
    "projected": {
      "energy": -37.8514,
      "sigma": 0.0008,
      "method": "ph-AFQMC",
      "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": "projected",
      "energy_per_site": -0.5407342857142857
    },
    "extrapolated": null,
    "approximate": null,
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -37.8514,
    "sigma": 0.0008,
    "method": "ph-AFQMC",
    "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": "projected",
    "energy_per_site": -0.5407342857142857
  },
  "no_record_reason": null
}