Mathematics > Numerical Analysis
[Submitted on 11 May 2024]
Title:Numerical Analysis of Finite Dimensional Approximations in Finite Temperature DFT
View PDF HTML (experimental)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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