Projection-Based Embedding Theory for Solving Kohn--Sham Density Functional Theory

DOI10.1137/18M1202670zbMath1434.65325arXiv1807.08859WikidataQ126529430 ScholiaQ126529430MaRDI QIDQ5222110

Lin Lin, Leonardo Zepeda-Núñez

Publication date: 31 March 2020

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

Full work available at URL: https://arxiv.org/abs/1807.08859

zbMATH Keywords

density functional theorynumerical linear algebraprojection embedding theory

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Applications to the sciences (65Z05)

Related Items (2)

KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set ⋮ Spectral methods for nonlinear functionals and functional differential equations

Uses Software

• KSSOLV
• lobpcg.m

Cites Work

• Unnamed Item
• PEXSI-\(\Sigma\): a Green's function embedding method for Kohn-Sham density functional theory
• Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
• KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Computing Localized Representations of the Kohn--Sham Subspace Via Randomization and Refinement
• Decay Properties of Spectral Projectors with Applications to Electronic Structure
• On the Analysis of the Discretized Kohn--Sham Density Functional Theory

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