7.9k citations · 8.2k across the 5 of their papers we have counts for
5 papers
GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
Zihan Yan, Denan Li, Xin Wu +20
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics proce…
Evolution of Phonon Transport Across Structural Phase Transitions in MgAgSb
Luman Shang, Yu Wu, Yufan Liu +3
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we s…
Computational Search for Two-Dimensional Photocatalysts
Vei Wang, Gang Tang, Ya-Chao Liu +4
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce…
VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
Vei Wang, Nan Xu, Jin Cheng Liu +2
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties…
High-Throughput Computational Screening of Two-Dimensional Semiconductors
Vei Wang, Gang Tang, Ren-Tao Wang +5
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two…