Work

Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT

Year: 2025

Type: article

Abstract: 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 and justify the convergence of the finite dimensional approximations. Moreover, we provide an optimal a priori error estimate under some mild assumptions and present some numerical experiments to support the theory.

Source: CSIAM Transactions on Applied Mathematics

DOI: 10.4208/csiam-am.so-2024-0015

Authors: Ge Xu, Huajie Chen, Xingyu Gao

Institutions: Beijing Normal University, Institute of Applied Physics and Computational Mathematics

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funder: National Natural Science Foundation of China

Awards: G5806716037, G6649848280