2 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…
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…