{
  "abstract": "Periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD) has shown promise for quantitative calculations of band structures in solids. However, its steep computational scaling has limited calculations to relatively coarse $k$-point meshes, leading to sizable finite-size errors and discrepant estimates of thermodynamic-limit band gaps in recent benchmarks. In this work, we revisit EOM-CCSD band gaps for ten semiconductors and insulators using interacting-bath dynamical embedding theory (ibDET), a systematically improvable Green's function embedding framework that enables dense Brillouin-zone sampling at modest computational cost. By pushing the $k$-point sampling up to $10\\times10\\times10$, well beyond the system sizes accessible in canonical periodic EOM-CCSD calculations, we significantly reduce finite-size errors and obtain stable thermodynamic-limit extrapolations. We further compare $G_0W_0$@PBE, $G_0W_0$@HF, and EOM-CCSD on an equal footing using the same numerical settings in PySCF. We find that EOM-CCSD yields a mean absolute error of 0.32 eV relative to experimental band gaps for a test set of ten semiconductors and insulators, lower than that of $G_0W_0$@PBE. For ZnO, EOM-CCSD also accurately describes the Zn $3d$-band binding energy, despite overestimating the band gap. These results demonstrate that ibDET offers a practical route to high-accuracy many-body electronic structure calculations in periodic systems.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2606.12621",
  "author_total": 5,
  "authors": [
    {
      "name": "Jiachen Li"
    },
    {
      "name": "Christopher Hillenbrand"
    },
    {
      "name": "Christian Venturella"
    },
    {
      "name": "Enzhi Chen"
    },
    {
      "name": "Tianyu Zhu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0bghwe91zxy9v.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2606.12621",
  "fulltext_url": null,
  "id": "0bghwe91zxy9v",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2606.12621",
  "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",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2606.12621",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-17",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0bghwe91zxy9v.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:16Z",
      "native_id": "2606.12621",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2606.12621"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory",
  "title_text": "Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:16Z",
  "url": "https://research.draconitic.com/paper/0bghwe91zxy9v",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1063/5.0347878",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}