5 citations · 12 across the 8 of their papers we have counts for
8 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…
Extend the random-walk shielding-potential viscosity model to hot temperature regime
Yuqing Cheng, Xingyu Gao, Qiong Li +3
The transport properties of matter have been widely investigated. In particular, shear viscosity over a wide parameter space is crucial for various applications, such as designing…
A force-based gradient descent method for atomic structure relaxation
Yukuan Hu, Xingyu Gao, Yafan Zhao +2
Force-based algorithms for atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along s…
The underestimation of high pressure in DFT+ simulation for the wide range cold-pressure of lanthanide metals
Yue-Chao Wang, Bei-Lei Liu, Yu Liu +7
Density functional theory plus (DFT+) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. Howeve…
Random-walk shielding-potential viscosity model for warm dense metals
Yuqing Cheng, Haifeng Liu, Yong Hou +7
We develop a novel model, called the ``random-walk shielding-potential viscosity model'' (RWSP-VM) that introduces the statistics of random-walk ions and the Debye shielding effect…