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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].

Data origin type: simulation

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Ab initio Quantum Monte Carlo, High-throughput calculations, TurboRVB, TurboGenius

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Publisher: National Institute for Materials Science

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Funding:

• RIKEN HPCI System Research Projects (hp200164, hp210038, hp220060, and hp230030) (Computational resources of the supercomputer Fugaku.)
• Japan Society for the Promotion of Science (JSPS) Grant-in-Aid for Early Career Scientists (Grant No. JP21K17752)
• Japan Society for the Promotion of Science (JSPS) Grant-in-Aid for Scientific Re- search (Grant No. JP21K03400)
• Japan Society for the Promotion of Science (JSPS) MEXT Leading Initiative for Excellent Young Researchers (Grant No. JPMXS0320220025)
• Japan Society for the Promotion of Science (JSPS) SPS Overseas Research Fellowship

Manuscript type: Not a journal article

MDR DOI: https://doi.org/10.48505/nims.4231

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Updated at: 2023-11-15 15:38:36 +0900

Published on MDR: 2023-11-16 13:30:12 +0900