{
  "abstract": "Modelling molecular absorption spectra from scalable ground-state representations is challenging because conventional approaches often require explicit excited states or time propagation. Here, we introduce a method to obtain Absorption Using Recursive Operator Response with vibronic Augmentation (Aurora), which combines neural quantum states (NQSs) with continued-fraction memory-kernel coupling theory (CF-MKCT). Aurora maps the zero-temperature Liouvillian response hierarchy onto repeated wavefunction-space applications of a shifted Hamiltonian to a dipole-prepared state, enabling direct spectral reconstruction from variational ground states. The implementation combines variational Monte Carlo, implicit-restarted-Lanczos-assisted NQS optimization, matrix-free Hamiltonian application, and adaptive recursion control. The resulting electronic spectra closely agree with full-configuration-interaction and conventional MKCT references for tractable molecules, with the restarted-Lanczos strategy improving difficult NQS cases. For electron-phonon Hamiltonians, Aurora combines Huang-Rhys mode selection with local singular-value-decomposition (SVD) phonon encoders. The H2 benchmark indicates that compression retains the dominant vibronic envelope and improves upon bare local-basis truncation, while paired calculations for N2, H2O, H2S, and NH3 yield similar principal features with and without encoding. We further obtain vibronic spectra for C6H6 and a 10-electron, 10-orbital C10H8 active space. Overall, Aurora provides a unified route from variational molecular ground states to electronic and vibronic spectra without constructing excited-state manifolds.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.04315",
  "author_total": 2,
  "authors": [
    {
      "name": "Xinchen He"
    },
    {
      "name": "Wenjie Dou"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b12xgd55pm9hb.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.04315",
  "fulltext_url": null,
  "id": "b12xgd55pm9hb",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.04315",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "quant-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7220711559",
  "pdf_url": "https://arxiv.org/pdf/2610.04315",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-03",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/b12xgd55pm9hb.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:01Z",
      "native_id": "2610.04315",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.04315"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States",
  "title_text": "From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:01Z",
  "url": "https://research.draconitic.com/paper/b12xgd55pm9hb",
  "venue": "arXiv",
  "versions": []
}