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Showing 2021 · physics.comp-phShow all
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physics.comp-ph2021
: extensible, high-level workflows for swifter materials modeling
Qi Zhang, Chaoxuan Gu, Jingyi Zhuang +1
In this work, we introduce an open-source project, , an extensible, high-throughput, high-level workflow framework that aims to automate $\textit…
physics.comp-ph2021★ 31 cited
cij: A Python code for quasiharmonic thermoelasticity
Chenxing Luo, Xin Deng, Wenzhong Wang +3
The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of c…