Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods
收藏DataCite Commons2023-11-15 更新2025-04-16 收录
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https://mdr.nims.go.jp/pid/78421622-9694-4d50-a467-58dd1297c08c
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资源简介：
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].
提供机构：
National Institute for Materials Science
创建时间：
2023-09-25
