Pith Number

pith:YLQFTEO3

pith:2026:YLQFTEO3WSIWX3VR7JRPCWFT6I

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Chemical Interpretation of Time-Dependent Coupled-Cluster Theory

Aparna Krishnan, Benjamin G. Peyton, H{\aa}kon Emil Kristiansen, T. Daniel Crawford, Thomas Bondo Pedersen

Time-dependent coupled-cluster theory gains chemical interpretation through expansion of its wavefunctions in a Slater-determinant basis to produce time-dependent configuration weights.

arxiv:2605.17409 v1 · 2026-05-17 · physics.chem-ph

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\pithnumber{YLQFTEO3WSIWX3VR7JRPCWFT6I}

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4 Citations open

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Claims

C1strongest claim

At the time-dependent coupled-cluster singles-and-doubles level of theory, we demonstrate the power of the proposed methodology by assigning valence lines in the linear absorption spectra of four ten-electron molecules (HF, H2O, NH3, and CH4) with different point-group symmetries, validating the assignment by comparison with equation-of-motion coupled-cluster singles-and-doubles theory.

C2weakest assumption

That expanding the left and right coupled-cluster functions in the Slater-determinant basis yields configuration weights whose time evolution meaningfully corresponds to the dominant orbital-excitation character of the dynamics, rather than being an artifact of the chosen reference or truncation.

C3one line summary

Introduces time-dependent configuration weights via Slater-determinant expansion of TD-CC wavefunctions to interpret dynamics and assign linear absorption peaks, demonstrated on HF, H2O, NH3, CH4 at TD-CCSD level with EOM-CCSD validation.

References

56 extracted · 56 resolved · 0 Pith anchors

[1] Electronic absorption spectra and geometry of organic molecules: An application of molecular orbital theory ; Academic Press: New York, 1967 1967

[2] Molecular Electronic-Structure Theory ; Wiley: Chichester, 2013 2013

[3] English, N. J.; Waldron, C. J. Perspectives on external electric fields in molecular simulation: progress, prospects and challenges . Phys. Chem. Chem. Phys. 2015, 17, 12407--12440 2015

[4] Goings, J. J.; Lestrange, P. J.; Li, X. Real-time time-dependent electronic structure theory . WIREs Comput. Mol. Sci. 2018, 8, e1341 2018

[5] The quantum chemistry of attosecond molecular science 2020

Receipt and verification

First computed	2026-05-20T00:03:57.028503Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

c2e05991dbb4916beeb1fa62f158b3f21ac71c4b39e619a3b32099905bd66783

Aliases

arxiv: 2605.17409 · arxiv_version: 2605.17409v1 · doi: 10.48550/arxiv.2605.17409 · pith_short_12: YLQFTEO3WSIW · pith_short_16: YLQFTEO3WSIWX3VR · pith_short_8: YLQFTEO3

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/YLQFTEO3WSIWX3VR7JRPCWFT6I \
  | 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: c2e05991dbb4916beeb1fa62f158b3f21ac71c4b39e619a3b32099905bd66783

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "4cca1c8c8ebf9c7ae6d1942fbf7462a14d974febf8cc28dc6945502a175cd988",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-05-17T12:11:09Z",
    "title_canon_sha256": "3c9419554c92a01043b04e0c39551bfa3988a22d4d104e914067f4c7f0506fc2"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.17409",
    "kind": "arxiv",
    "version": 1
  }
}