3 papers
physics.comp-ph2025
A Multi-Level Monte Carlo Tree Search Method for Configuration Generation in Crystalline Systems
Xiaoxu Li, Ge Xu, Huajie Chen +2
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures…
cond-mat.mtrl-sci2025
ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design
Xingyu Gao, William Yi Wang, Xin Chen +8
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculat…
math.NA2024
Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
Ge Xu, Huajie Chen, Xingyu Gao
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices…