Haikuan Dong

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

Zheyong Fan, Yanzhou Wang, Penghua Ying et al. · The Journal of Chemical Physics · 2022 · 345 citations · Full text

Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials

Zheyong Fan, Haikuan Dong, Ari Harju et al. · Physical review. B./Physical review. B · 2019 · 220 citations · Full text

Engineering, Computational Chemistry, Molecular Dynamics +24

Structural characteristics and strain behavior of two-dimensional C3N : First principles calculations

Li-Bin Shi, Yanyan Zhang, Xiao‐Ming Xiu et al. · Carbon · 2018 · 128 citations

Materials Science, Structural Characteristics, Engineering +11

General-purpose machine-learned potential for 16 elemental metals and their alloys

Keke Song, Rui Zhao, Jiahui Liu et al. · Nature Communications · 2024 · 121 citations · Full text

Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon

Haikuan Dong, Zheyong Fan, Li-Bin Shi et al. · Physical review. B./Physical review. B · 2018 · 89 citations · Full text