Solving large nonlinear generalized eigenvalue problems from density functional theory calculations in parallel

DOI10.1016/S0168-9274(00)00038-6zbMath0973.65095arXivcond-mat/0011107OpenAlexW2158580450MaRDI QIDQ5932824

Lars B. Hansen, Ole H. Nielsen, Claus Bendtsen

Publication date: 20 June 2001

Published in: Applied Numerical Mathematics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/cond-mat/0011107

zbMATH Keywords

parallel computationdensity functional theoryeigensolutioniterative Davidson algorithmlarge eigenvalue problemsnonlinear matrix eigenproblemquantum mechanical ground state of electronsself-consistent field

Mathematics Subject Classification ID

Completeness of eigenfunctions and eigenfunction expansions in context of PDEs (35P10) PDEs in connection with quantum mechanics (35Q40) Parallel numerical computation (65Y05) Atomic physics (81V45) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17)

Related Items

Iterative diagonalization in augmented plane wave based methods in electronic structure calculations, An approximate eigensolver for self-consistent field calculations

Uses Software

• L-BFGS

Cites Work

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