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physics.comp-ph2025
Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
Xue Quan, Huajie Chen
The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic str…
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…