Pith Number

pith:G7XKRPR3

pith:2025:G7XKRPR3T7ZJYKRIISHAHEJ7OE

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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density

Abhirup Patra, Adrienn Ruzsinszky, Harshan Reddy Gopidi, Jianwei Sun, John P. Perdew, Pieremanuele Canepa, Ruiqi Zhang, Yanyong Wang

Different exact-exchange fractions for density and energy reduce self-interaction errors in transition-metal oxides.

arxiv:2506.20635 v4 · 2025-06-25 · cond-mat.mtrl-sci · cond-mat.str-el · physics.chem-ph · physics.comp-ph

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\pithnumber{G7XKRPR3T7ZJYKRIISHAHEJ7OE}

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Record completeness

1 Bitcoin timestamp

2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

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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

r²SCANY@r²SCANX improves upon the r²SCAN predictions for 20 highly correlated oxides and even outperforms the highly parameterized DFT(r²SCAN)+U method.

C2weakest assumption

The premise that a single pair of global exact-exchange fractions (X for density, Y for energy) chosen once on a small set will simultaneously correct both functional-driven and density-driven self-interaction errors across diverse transition-metal oxides without introducing compensating errors or requiring further system-specific adjustment.

C3one line summary

r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.

References

179 extracted · 179 resolved · 0 Pith anchors

[1] W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965) 1965

[2] J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, JOM 65, 1501 (2013) 2013

[3] A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater. 1, 011002 (2013) 2013

[4] A. Zunger, Nat. Rev. Chem. 2, 1 (2018) 2018

[5] C. W. Park and C. Wolverton, Phys. Rev. Mater. 4, 063801 (2020) 2020

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-06-03T01:05:04.960158Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

37eea8be3b9ff29c2a28448e03913f7106da2b713b5e0b07b0baca45acb48ead

Aliases

arxiv: 2506.20635 · arxiv_version: 2506.20635v4 · doi: 10.48550/arxiv.2506.20635 · pith_short_12: G7XKRPR3T7ZJ · pith_short_16: G7XKRPR3T7ZJYKRI · pith_short_8: G7XKRPR3

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/G7XKRPR3T7ZJYKRIISHAHEJ7OE \
  | 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: 37eea8be3b9ff29c2a28448e03913f7106da2b713b5e0b07b0baca45acb48ead

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "b53f269cd5b21feedf875969dcc20a9a854b1132029fa22ae7ede566c12a836d",
    "cross_cats_sorted": [
      "cond-mat.str-el",
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2025-06-25T17:31:01Z",
    "title_canon_sha256": "0d0ed5b39b804027a131b100b78b0b1ce3a9bacc9024b18537999bcd6a6a579f"
  },
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  "source": {
    "id": "2506.20635",
    "kind": "arxiv",
    "version": 4
  }
}