Electronic structure calculations for plane-wave codes without diagonalization

DOI10.1016/S0010-4655(98)00192-1zbMath1001.65038WikidataQ127908204 ScholiaQ127908204MaRDI QIDQ1613805

Yousef Saad, James R. Chelikowsky, Hanchul Kim, Laurent O. Jay

Publication date: 2 September 2002

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

zbMATH Keywords

algorithmHeaviside functioncomputational complexityeigenvaluesparallel computationeigenvectorsdiagonalizationHamiltonian matrixelectronic structurematrix-vector productsChebyshev-Jackson expansionlarge Hermitian matricesplane-wave codes

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Complexity and performance of numerical algorithms (65Y20)

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Cites Work

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• Kernel polynomial approximations for densities of states and spectral functions