Gradient Type Optimization Methods For Electronic Structure Calculations

DOI10.1137/130932934zbMath1300.82006arXiv1308.2864OpenAlexW2089859140MaRDI QIDQ2878974

Jinwei Zhu, ZaiWen Wen, Aihui Zhou, Xin Zhang

Publication date: 5 September 2014

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1308.2864

zbMATH Keywords

nonlinear eigenvalue problemelectronic structure calculationtotal energy minimizationgradient-type methodsdensity functional model

Mathematics Subject Classification ID

Nonlinear programming (90C30) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Many-body theory; quantum Hall effect (81V70) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Methods of reduced gradient type (90C52)

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