A parallel orbital-updating based optimization method for electronic structure calculations

DOI10.1016/j.jcp.2021.110622OpenAlexW3192422698MaRDI QIDQ2133051

Zhuang Liu, Xin Zhang, Xiaoying Dai, Aihui Zhou

Publication date: 29 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1510.07230

zbMATH Keywords

density functional theoryelectronic structure calculationsoptimization methodKohn-Sham energy functional minimization problemparallel orbital-updating

Mathematics Subject Classification ID

Mathematical programming (90Cxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) Numerical methods for mathematical programming, optimization and variational techniques (65Kxx)

Related Items (4)

Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals ⋮ An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory ⋮ A parallel orbital-updating based optimization method for electronic structure calculations ⋮ A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model

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