Pith Number

pith:NRLOFZ2N

pith:2026:NRLOFZ2NDJBBSORWUKCXMAOIIF

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Conditional probability density functional theory for solids

E. K. U. Gross, Kieron Burke, Peiwei You, Ryan Pederson

Conditional probability density functional theory applied to periodic solids reveals d-orbital correlations in CsV3Sb5 that standard DFT misses.

arxiv:2605.13226 v1 · 2026-05-13 · cond-mat.mtrl-sci · cond-mat.str-el · physics.comp-ph

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3 Author claim open · sign in to claim

4 Citations open

5 Replications open

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Claims

C1strongest claim

When applied to the prototypical Kagome material CsV3Sb5, we find d-orbital correlations that are not captured by standard DFT. Such distribution leads to a positive finding probability between two separated electrons and an enhanced charge density wave signal, suggesting a useful approach for strongly correlated systems.

C2weakest assumption

The conditional probability density functional theory functional and its periodic-boundary implementation remain accurate when applied to the d-orbital physics of CsV3Sb5.

C3one line summary

CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.

References

34 extracted · 34 resolved · 0 Pith anchors

[1] R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Rev. Mod. Phys.87, 897 (2015) 2015

[2] K. Lejaeghere, V. V. Speybroeck, G. V. Oost, and S. Cot- tenier, Error estimates for solid-state density-functional theory predictions: An overview by means of the ground- state elemental crystals, Cr 2014

[3] A. D. Kaplan, M. Levy, and J. P. Perdew, The predic- tive power of exact constraints and appropriate norms in density functional theory, Annual Review of Physical Chemistry74, 193 (2023) 2023

[4] K. Burke and J. P. Perdew, Real-space analysis of the exchange-correlation energy, International Journal of Quantum Chemistry56, 199 (1995). 6 1995

[5] J. P. Perdew, A. Savin, and K. Burke, Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory, Phys. Rev. A51, 4531 (1995) 1995

Receipt and verification

First computed	2026-05-18T02:44:49.627626Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

6c56e2e74d1a42193a36a2857601c841404891b2ebdff0ddc7c9c31cb8bbbc70

Aliases

arxiv: 2605.13226 · arxiv_version: 2605.13226v1 · doi: 10.48550/arxiv.2605.13226 · pith_short_12: NRLOFZ2NDJBB · pith_short_16: NRLOFZ2NDJBBSORW · pith_short_8: NRLOFZ2N

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/NRLOFZ2NDJBBSORWUKCXMAOIIF \
  | 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: 6c56e2e74d1a42193a36a2857601c841404891b2ebdff0ddc7c9c31cb8bbbc70

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "033c57662a09ad6e34373e21ddf61d811a94e25933a0436882037bcbe982eff3",
    "cross_cats_sorted": [
      "cond-mat.str-el",
      "physics.comp-ph"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-05-13T09:18:05Z",
    "title_canon_sha256": "35fce1efc786a081b95be0ed42feeef2784f726dbed268a33a00f40e9cfb802a"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.13226",
    "kind": "arxiv",
    "version": 1
  }
}