A Proximal Gradient Method for Ensemble Density Functional Theory

DOI10.1137/14098973XzbMath1325.65095OpenAlexW1089797291MaRDI QIDQ5502093

Chao Yang, ZaiWen Wen, Dennis Klöckner, Michael Ulbrich, Zhaosong Lu

Publication date: 17 August 2015

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

Full work available at URL: https://doi.org/10.1137/14098973x

zbMATH Keywords

proximal gradient methodKohn-Sham total energy minimizationensemble density functional theoryorthogonality/spherical constraints

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Nonconvex programming, global optimization (90C26) Nonlinear programming (90C30) Numerical optimization and variational techniques (65K10) Eigenvalues, singular values, and eigenvectors (15A18)

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Uses Software

• Matlab
• KSSOLV
• FPC_AS
• lobpcg.m

Cites Work

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