Mortazavi, Bohayra; Silani, Mohammad; Podryabinkin, Evgeny V.; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander V.
(Weinheim : VCH Verl.-Ges., 2021)
Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures. Classical ...