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Volume 6, Issue 2
Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT

Ge Xu, Huajie Chen & Xingyu Gao

CSIAM Trans. Appl. Math., 6 (2025), pp. 412-434.

Published online: 2025-05

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  • 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.

  • AMS Subject Headings

65N15, 65N25, 35P30, 81Q05

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COPYRIGHT: © Global Science Press

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@Article{CSIAM-AM-6-412, author = {Xu , GeChen , Huajie and Gao , Xingyu}, title = {Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT}, journal = {CSIAM Transactions on Applied Mathematics}, year = {2025}, volume = {6}, number = {2}, pages = {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.

}, issn = {2708-0579}, doi = {https://doi.org/10.4208/csiam-am.SO-2024-0015}, url = {http://global-sci.org/intro/article_detail/csiam-am/24091.html} }
TY - JOUR T1 - Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT AU - Xu , Ge AU - Chen , Huajie AU - Gao , Xingyu JO - CSIAM Transactions on Applied Mathematics VL - 2 SP - 412 EP - 434 PY - 2025 DA - 2025/05 SN - 6 DO - http://doi.org/10.4208/csiam-am.SO-2024-0015 UR - https://global-sci.org/intro/article_detail/csiam-am/24091.html KW - Finite temperature density functional theory, Mermin-Kohn-Sham equation, density matrix, a priori error estimates AB -

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.

Xu , GeChen , Huajie and Gao , Xingyu. (2025). Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT. CSIAM Transactions on Applied Mathematics. 6 (2). 412-434. doi:10.4208/csiam-am.SO-2024-0015
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