Year: 2025
Author: Ge Xu, Huajie Chen, Xingyu Gao
CSIAM Transactions on Applied Mathematics, Vol. 6 (2025), Iss. 2 : pp. 412–434
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/csiam-am.SO-2024-0015
CSIAM Transactions on Applied Mathematics, Vol. 6 (2025), Iss. 2 : pp. 412–434
Published online: 2025-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 23
Keywords: Finite temperature density functional theory Mermin-Kohn-Sham equation density matrix a priori error estimates