Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems

DOI10.1137/22m1472103zbMath1518.65072arXiv2201.07035MaRDI QIDQ6178103

Xiaoying Dai, Unnamed Author, Bin Yang, Aihui Zhou

Publication date: 1 September 2023

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2201.07035

zbMATH Keywords

convergencenumerical approximationmathematical analysismetallic systemsensemble Kohn-Sham density functional theoryprecondtioned conjugate gradient method

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Variational principles of physics (49S05)

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