31 citations · 43 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2021★ 31 cited
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
cond-mat.mtrl-sci2021★ 11 cited
Revisiting the third-order elastic constants of diamond: the higher-order effect
Mingqing Liao, Yong Liu, Yi Wang +7
In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density…
cond-mat.mtrl-sci2020★ 1 cited
Selection of strain and fitting schemes for calculating higher-order elastic constants
Mingqing Liao, Yong Liu, Fei Zhou +6
Criteria of selecting strain and fitting schemes are proposed for the calculation of higher-order elastic constants more efficiently, robustly and accurately. As demonstrated by th…