Pith Number

pith:3QXTDJPS

pith:2026:3QXTDJPSJB6X54WA7BGVDPG5EH

not attested not anchored not stored refs resolved

Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction

Juan D. F. Pottecher, Lin Lin, Martin Head-Gordon, Stephen Jon Quiton

Singularity subtraction reduces finite-size errors in periodic MP2, reaching millihartree accuracy at coarser k-point meshes.

arxiv:2605.12727 v1 · 2026-05-12 · physics.comp-ph · physics.chem-ph

Open paper page JSON Open Graph Bundle Merged state Verified badge What is a Pith Number?

Add to your LaTeX paper

\usepackage{pith}
\pithnumber{3QXTDJPSJB6X54WA7BGVDPG5EH}

Prints a linked badge after your title and injects PDF metadata. Compiles on arXiv. Learn more · Embed verified badge

Record completeness

1 Bitcoin timestamp

2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

✓ Portable graph bundle live · download bundle · merged state

The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest claim

All MP2SS configurations consistently achieve millihartree accuracy for correlation energies at coarser k-point meshes than with no correction.

C2weakest assumption

The auxiliary functions and associated fitting procedures accurately capture both the Coulomb singularity at the origin and the discontinuities in the MP2 structure factor from finite k-point sampling without introducing new uncontrolled errors for gapped systems.

C3one line summary

MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.

References

287 extracted · 287 resolved · 1 Pith anchors

[1] The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project · doi:10.48550/arxiv.2603.14155

[2] Journal of Chemical Theory and Computation , author = 2022 · doi:10.1021/acs.jctc.1c01245

[3] Accurate molecular van der waals interactions from ground-state electron density and free-atom reference data , volume = · doi:10.1103/physrevlett.102.073005

[4] SIAM Review , author = 2014 · doi:10.1137/130932132

[5] Quiton, Stephen Jon and Pottecher, Juan D. F. and Xing, Xin and Head-Gordon, Martin and Lin, Lin , month = sep, year =. Optimized auxiliary functions for robust mitigation of finite-size errors in per · doi:10.1021/acs.jctc.5c01066

Receipt and verification

First computed	2026-05-18T03:09:49.309563Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

dc2f31a5f2487d7ef2c0f84d51bcdd21d63a61e031eee1b7b169afe5680c7e31

Aliases

arxiv: 2605.12727 · arxiv_version: 2605.12727v1 · doi: 10.48550/arxiv.2605.12727 · pith_short_12: 3QXTDJPSJB6X · pith_short_16: 3QXTDJPSJB6X54WA · pith_short_8: 3QXTDJPS

Agent API

Resolver JSON Graph JSON Events JSON Schema Signing key

Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/3QXTDJPSJB6X54WA7BGVDPG5EH \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: dc2f31a5f2487d7ef2c0f84d51bcdd21d63a61e031eee1b7b169afe5680c7e31

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "5a8dd8841dc0d491f232c9af3a6ddef120e8a109f524e4e8eb611f64f61a3cd0",
    "cross_cats_sorted": [
      "physics.chem-ph"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "physics.comp-ph",
    "submitted_at": "2026-05-12T20:31:13Z",
    "title_canon_sha256": "fb0da1852056cf00131876ea3996f5c18606f5cf5369c8ea5b60969d0c920124"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.12727",
    "kind": "arxiv",
    "version": 1
  }
}