Dataset

Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

MDR Open Deposited
Analytics
No preview available

Download the file

Citations

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem. Phys. 158, 174801 (2023)] and the GitHub repository [ https://github.com/TREX-CoE/trexio].

Description

DOI
First published at
Creator
  • Name
    NAKANO, Kosuke
    ORCID
    https://orcid.org/0000-0001-7756-4355
    Organization
    National Institute for Materials Science (NIMS)
    Sub organization
    Center for Basic Research on Materials
    Role
    author
    Name
    Oto Kohulák
    Organization
    International School for Advanced Studies (SISSA)
    Role
    author
    Name
    Abhishek Raghav
    Organization
    International School for Advanced Studies (SISSA)
    Role
    author
    Name
    Michele Casula
    Organization
    Sorbonne Université
    Sub organization
    Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC)
    Role
    author
    Name
    Sandro Sorella
    Organization
    International School for Advanced Studies (SISSA)
    Role
    author
Keyword
Resource type
Data origin
Publisher
Rights statement
Funding reference
  • Funder identifier
    Grant-in-Aid for Early Career Scientists (Grant No. JP21K17752)
    Funder name
    Japan Society for the Promotion of Science (JSPS)
    Funder identifier
    HPCI System Research Projects (hp200164, hp210038, hp220060, and hp230030)
    Funder name
    RIKEN
    Award title
    Computational resources of the supercomputer Fugaku.
    Funder identifier
    Grant-in-Aid for Scientific Re- search (Grant No. JP21K03400)
    Funder name
    Japan Society for the Promotion of Science (JSPS)
    Funder identifier
    MEXT Leading Initiative for Excellent Young Researchers (Grant No. JPMXS0320220025)
    Funder name
    Japan Society for the Promotion of Science (JSPS)
    Funder identifier
    SPS Overseas Research Fellowship
    Funder name
    Japan Society for the Promotion of Science (JSPS)

Method

Software
  • Name
    TREXIO
    Description
    The detail about the TREXIO library is described in the JCP article [J. Chem. Phys. 158, 174801 (2023)] and the GitHub repository [https://github.com/TREX-CoE/trexio]. The TREXIO files were generated using TREXIO version 2.3.2 (and the corresponding Python API version 1.3.2).
    Version
    TREXIO version 2.3.2 (and the corresponding Python API version 1.3.2)

Instruments

Specimen details

Items

Thumbnail Title Date Uploaded Size Visibility Actions
README.md 447 Bytes MDR Open
trexio_files_to_public_repo.zip 1.33 GB MDR Open