Skip to content
DraconiticResearch
Search Sources API
203,203 studies31 sourcesUpdated 13 min ago
PreprintCC BYChemRxiv

QEpy: Quantum ESPRESSO in Python

  • Xuecheng Shao1,2
  • Aniket Mandal3,4
  • Oliviero Andreussi5,6
  • Davide Ceresoli7
  • Michele Pavanello3,4
7 affiliations
  1. 1Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics
  2. 2Jilin University
  3. 3Department of Physics
  4. 4Rutgers University
  5. 5Department of Chemistry
  6. 6Boise State University
  7. 7Consiglio Nazionale delle Ricerche, via Golgi 19, Milano, Italy, 20133
Open at sourcePDFDOICite

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.

Related

  1. Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO
    Duy Quan Nguyen, Paul C. H. Li
    arXivPreprintCC BY 4.0Full textCondensed matterQuantum physics & quantum informationarXiv
  2. The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
    Qiming Sun, Matthew R. Hermes, Xiaojie Wu +97
    The Journal of Chemical PhysicsPeer-reviewedLicence not statedFull text22 citedAtomic, molecular & optical physicsOpenAlex
  3. qdmag: A Python package for simulating nonequilibrium magnetization of molecules using quantum master equations
    Shuanglong Liu, Xiao Chen, Andrew Cupo +2
    arXivPreprintCC BY 4.0Full textQuantum physics & quantum informationarXiv
  4. clifford_qc: A Python Toolkit for Quantum Simulation
    Ginanjar Utama, Hermawan Kresno Dipojono
    arXivPreprintarXiv licenceFull textQuantum physics & quantum informationarXiv
  5. Qurrium: A Python package for randomized measurement-based estimation of quantum state properties
    Huai-Chun Chang, Teik-Hui Lee, Arthur Strauss +2
    arXivPreprintCC BY 4.0Full textQuantum physics & quantum informationarXiv

Cite

BibTeXRIS
BibTeX
@misc{shao2026qepy,
  title = {{QEpy: Quantum ESPRESSO in Python}},
  author = {Xuecheng Shao and Aniket Mandal and Oliviero Andreussi and Davide Ceresoli and Michele Pavanello},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008640/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008640/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - QEpy: Quantum ESPRESSO in Python
AU  - Xuecheng Shao
AU  - Aniket Mandal
AU  - Oliviero Andreussi
AU  - Davide Ceresoli
AU  - Michele Pavanello
PY  - 2026
DA  - 2026/09/10
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008640/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008640/v1
AB  - 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.
ER  -