Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
Ge Xu , Huajie Chen , Xingyu Gao
CSIAM Trans. Appl. Math. ›› 2025, Vol. 6 ›› Issue (2) : 412 -434.
Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
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.
Finite temperature density functional theory / Mermin-Kohn-Sham equation / density matrix / a priori error estimates
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