{
  "abstract": "Spin-orbit coupling and electron correlation play important roles in a broad range of chemical and physical phenomena. In this work, we systematically assess the performance of single-reference algebraic diagrammatic construction combined with state interaction (SI-ADC) for describing electronic structure in the presence of spin-orbit coupling. We find that second-order SI-ADC methods (SI-ADC(2)) achieve zero-field-splitting accuracies comparable to those of higher-level and more computationally demanding approaches, including variational four-component ADC and two-component ADC methods based on spin-orbit effective Hamiltonians. We further demonstrate the broad applicability of SI-ADC by evaluating a diverse range of spin-orbit-coupled properties, including electron affinities, ionization potentials, neutral excitation energies, core-ionization energies, and magnetic g-tensors, for systems ranging from small molecules to transition-metal complexes and f-block compounds. Across these applications, SI-ADC(2) methods provide consistently accurate results, likely benefiting in part from favorable error cancellation between electron-correlation and spin-orbit effects. In contrast, SI-ADC(3) methods are generally less accurate, particularly for systems containing transition-metal and heavy elements. Overall, these results establish SI-ADC as an efficient and broadly applicable framework for incorporating spin-orbit coupling into ADC calculations of electronic and spectroscopic properties.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.30772",
  "author_total": 5,
  "authors": [
    {
      "name": "Nicholas Yiching Chiang"
    },
    {
      "name": "Rajat Majumder"
    },
    {
      "name": "Terrence L. Stahl"
    },
    {
      "name": "Ning-Yuan Chen"
    },
    {
      "name": "Alexander Yu. Sokolov"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d9b4r3y55b6tn.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.30772",
  "fulltext_url": null,
  "id": "d9b4r3y55b6tn",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.30772",
  "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"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214671723",
  "pdf_url": "https://arxiv.org/pdf/2609.30772",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/d9b4r3y55b6tn.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:24:52Z",
      "native_id": "2609.30772",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.30772"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach",
  "title_text": "Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach",
  "type": "preprint",
  "updated_at": "2026-10-30T12:24:52Z",
  "url": "https://research.draconitic.com/paper/d9b4r3y55b6tn",
  "venue": "arXiv",
  "versions": []
}