{
  "abstract": "QEpy is a Python electronic-structure software package based on Quantum ESPRESSO (QE). QEpy accomplishes two goals. First, it simplifies running and prototyping calculations with QE. Second, it targets nonstandard workflows where the electronic-structure engine is used in ways for which it was not originally designed. For example, QEpy can instruct QE to run with custom potentials in the Hamiltonian, including external, exchange-correlation, and local pseudopotentials. QEpy also exposes, at any point during an electronic-structure calculation, including between self-consistent-field cycles, quantities that would normally be accessible only through post-processing, such as the electron density and wavefunctions. QEpy’s API to the Atomic Simulation Environment (ASE) gives direct access to ASE-based workflows and tools. These capabilities make QEpy a flexible platform for implementing custom workflows, interfacing QE with other simulation tools, and prototyping new electronic-structure methods. This work is written in a hybrid paper/tutorial style. Several example notebooks are presented, together with references to publications in which QEpy has already been employed. Our goal is for QEpy to serve as a versatile platform for research, teaching, and innovation in electronic-structure theory and method development.",
  "abstract_shown": true,
  "affiliations": [
    "Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics",
    "Jilin University",
    "Department of Physics",
    "Rutgers University",
    "Department of Chemistry",
    "Boise State University",
    "Consiglio Nazionale delle Ricerche, via Golgi 19, Milano, Italy, 20133"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Xuecheng Shao"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Aniket Mandal",
      "orcid": "0009-0000-8880-0122"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Oliviero Andreussi"
    },
    {
      "affs": [
        6
      ],
      "name": "Davide Ceresoli"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Michele Pavanello"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bzq4zftmdjeyp.bib",
  "cited_by": 1,
  "doi": "10.26434/chemrxiv.15008640/v1",
  "fulltext_url": null,
  "id": "bzq4zftmdjeyp",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008640/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7212145999",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008640/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-10",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/bzq4zftmdjeyp.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008640",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008640/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "QEpy: Quantum ESPRESSO in Python",
  "title_text": "QEpy: Quantum ESPRESSO in Python",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/bzq4zftmdjeyp",
  "venue": "ChemRxiv",
  "versions": []
}