General energy-strain scheme for accurate evaluation of the Born elasticity term for solid and liquid systems under finite temperature and pressure conditions

Computer Physics Communications - Tập 247 - Trang 106940 - 2020
Mo Xiong1, Xiujian Zhao1, Neng Li1, Hong Xu2
1State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Hubei Province, 430070, PR China
2LCP-A2MC, Institut Jean Barriol, FR-CNRS2843, Université de Lorraine, 1 bd Arago, 57078 Metz cedex 3, France

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