A spectrum slicing method for the Kohn-Sham problem

DOI10.1016/j.cpc.2011.11.005zbMath1264.82014WikidataQ59487377 ScholiaQ59487377MaRDI QIDQ1948847

Yousef Saad, James R. Chelikowsky, Grady Schofield

Publication date: 25 April 2013

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2011.11.005

zbMATH Keywords

Kohn-Sham equation; polynomial filtering; spectrum slicing; Hermitian eigenproblem; sparse parallel eigensolver

Mathematics Subject Classification ID

65F50: Computational methods for sparse matrices

65F15: Numerical computation of eigenvalues and eigenvectors of matrices

35P30: Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs

35Q55: NLS equations (nonlinear Schrödinger equations)

81V45: Atomic physics

82B10: Quantum equilibrium statistical mechanics (general)

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs