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 - <p style="text-align: justify;">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.</p>