Pith Number

pith:2PV4TG6A

pith:2025:2PV4TG6APTZ5FN4OVXZXZSPHOY

1 verified not anchored not stored refs pending

Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems

Daniel R. Nascimento, Matthew N. Ward, Megan Simons, Muhammed A. Dada, Sarah Pak

Tamm-Dancoff approximation produces core-level spectra of transition-metal complexes that match full TDDFT results to high accuracy.

arxiv:2507.00314 v1 · 2025-06-30 · physics.chem-ph

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Record completeness

1 Bitcoin timestamp

2 Internet Archive

✓ Author claim 1 verified · sign in to claim

Megan Simons orcid verified

4 Citations open

5 Replications open

Claims

C1strongest claim

For core-level excitations, TDA yields excitation energies and oscillator strengths nearly indistinguishable from those obtained with full TDDFT.

C2weakest assumption

The transition-metal species examined are representative of the broader class of complexes for which the negligible de-excitation contribution will continue to hold.

C3one line summary

TDA produces excitation energies and oscillator strengths for transition-metal core-level spectra that are nearly identical to full TDDFT because de-excitation amplitudes become negligible at high energies.

Receipt and verification

First computed	2026-05-17T23:39:21.686179Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

d3ebc99bc07cf3d2b78eadf37cc9e77610ffedcea6fe0e6303a8cc0c2e335f83

Aliases

arxiv: 2507.00314 · arxiv_version: 2507.00314v1 · doi: 10.48550/arxiv.2507.00314

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/2PV4TG6APTZ5FN4OVXZXZSPHOY \
  | 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: d3ebc99bc07cf3d2b78eadf37cc9e77610ffedcea6fe0e6303a8cc0c2e335f83

Canonical record JSON

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    "cross_cats_sorted": [],
    "license": "",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2025-06-30T23:10:01Z",
    "title_canon_sha256": "90c8097f080bfa6f0324b397a5a3a31030d28303acc1485fd4876840b8104bca"
  },
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  "source": {
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    "kind": "arxiv",
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