Pith Number

pith:7KMGEMZO

pith:2026:7KMGEMZOTLEBWEOXYBGORSEG2L

not attested not anchored not stored refs pending

On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C$_6$ coefficients

Ajith Perera, Peter R. Franke, Rodney J. Bartlett, Rodrigo A. Mendes

TPSS0 and QTP01 rank highest among Kohn-Sham functionals for dynamic polarizabilities while O3LYP leads for C6 coefficients.

arxiv:2603.15788 v2 · 2026-03-16 · physics.chem-ph

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\pithnumber{7KMGEMZOTLEBWEOXYBGORSEG2L}

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2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

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Claims

C1strongest claim

Among Kohn-Sham calculations, TPSS0 and QTP01 showed the best overall performance for dynamic polarizabilities. The best overall performance was obtained with O3LYP; however, the first eleven ranked functionals show very similar accuracy. Within the QTP family, QTP01 and LC-QTP provide the best results for C6 coefficients.

C2weakest assumption

That EOM-CCSD provides a sufficiently accurate reference to rank functionals reliably, especially near excitation poles where the pole structure of CO was assessed and at the highest frequency where CC3 and EOM-CCSD differ.

C3one line summary

TPSS0 and QTP01 rank highest for dynamic polarizabilities while O3LYP leads for C6 coefficients, with QTP01 and LC-QTP best within the QTP family and results close to EOM-CCSD.

Formal links

1 machine-checked theorem link

Receipt and verification

First computed	2026-05-18T03:10:03.444847Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

fa9862332e9ac81b11d7c04ce8c886d2d274c80798ca9352d931a651be37d693

Aliases

arxiv: 2603.15788 · arxiv_version: 2603.15788v2 · doi: 10.48550/arxiv.2603.15788 · pith_short_12: 7KMGEMZOTLEB · pith_short_16: 7KMGEMZOTLEBWEOX · pith_short_8: 7KMGEMZO

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/7KMGEMZOTLEBWEOXYBGORSEG2L \
  | 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: fa9862332e9ac81b11d7c04ce8c886d2d274c80798ca9352d931a651be37d693

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "427a480ba2389e9b4edbdec30091cbc6b81d58c4707fda2ca3fd9c32d07a9f50",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-03-16T18:13:53Z",
    "title_canon_sha256": "d6b4253aea66f11d668361ff58183ac20f4378eeb89e7239491cdbfcdd485845"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2603.15788",
    "kind": "arxiv",
    "version": 2
  }
}