Pith Number

pith:VE6AD3P4

pith:2026:VE6AD3P4EOBFBK2V5BRCEUIPK6

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Controlling Projection-Space Artifacts in DFT+U via Projection-Consistent U_{eff}

Kenneth Park, Manjula Raman

Making U_eff consistent with each projection space removes artificial errors in DFT+U total energies, magnetic ordering, and phase stability.

arxiv:2603.07340 v2 · 2026-03-07 · cond-mat.str-el · cond-mat.mtrl-sci

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\pithnumber{VE6AD3P4EOBFBK2V5BRCEUIPK6}

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4 Citations open

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Claims

C1strongest claim

Applying a single fixed U_eff across different projection choices introduces artificial projection-driven errors in total energies, including spurious magnetic ordering transitions and unphysical sensitivity of phase stability. These artifacts are eliminated when U_eff is determined in an internally consistent manner for each projection space.

C2weakest assumption

That the projection-size dependence of U_eff observed in all-electron APW+lo calculations on TiO2 and MnO2 generalizes to other materials, codes, and basis sets, and that constrained DFT accurately isolates the orbital-relaxation effect without confounding errors from the underlying functional.

C3one line summary

Determining U_eff consistently for each projection space in DFT+U eliminates projection-driven artifacts in energies, phase stability, and magnetic ordering for rutile/anatase TiO2 and beta-MnO2.

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-06-10T01:08:34.564457Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

a93c01edfc238250ab55e86222510f578127cffb4336c225abfa3211d3c8e00f

Aliases

arxiv: 2603.07340 · arxiv_version: 2603.07340v2 · doi: 10.48550/arxiv.2603.07340 · pith_short_12: VE6AD3P4EOBF · pith_short_16: VE6AD3P4EOBFBK2V · pith_short_8: VE6AD3P4

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/VE6AD3P4EOBFBK2V5BRCEUIPK6 \
  | 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: a93c01edfc238250ab55e86222510f578127cffb4336c225abfa3211d3c8e00f

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "6cb8c9079584719a39fc10d0e564848e7727abbce504e5f81ebbcbe44fb4e8a2",
    "cross_cats_sorted": [
      "cond-mat.mtrl-sci"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.str-el",
    "submitted_at": "2026-03-07T21:00:39Z",
    "title_canon_sha256": "bfabb348a1e072ede7c76fe02a2b840bff39a92f0debce540bcce5f739099ee8"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2603.07340",
    "kind": "arxiv",
    "version": 2
  }
}