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…
physics.comp-ph2024
Approximations of the Green's Function in Multiple Scattering Theory for Crystalline Systems
Xiaoxu Li, Huajie Chen
The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key propert…