1 citations · 1 across the 2 of their papers we have counts for
4 papers
Unlocking Multi-Component Bulk-Materials Molecular Dynamics with a Small-Footprint Machine Learning Interatomic Potential
Yucheng Ouyang, Xin Chen, Ying Liu +8
Bulk materials, as opposed to nanomaterials, require molecular dynamics (MD) simulations on a large spatial scale (~10^9 atoms or more) to adequately capture their atomic-scale phy…
Projected gradient descent algorithm for crystal structure relaxation under a fixed unit cell volume
Yukuan Hu, Junlei Yin, Xingyu Gao +2
This paper is concerned with crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and form…
An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations
Sitong Zhang, Xingyu Gao, Haifeng Song +1
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potenti…
TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors
Xin Chen, Yucheng Ouyang, Zhenchuan Chen +7
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extre…