EFFICIENT ITERATIVE DIAGONALIZATION OF SEPARABLE PSEUDOPOTENTIAL HAMILTONIANS

被引:2
作者
GOEDECKER, S
机构
[1] Cornell Theory Center, Ithaca, NY
来源
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1994年 / 70卷 / 02期
关键词
D O I
10.1080/01418639408241808
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Iterative diagonalization techniques as well as Car-Parrinello molecular dynamics simulation using first principles pseudopotentials require the repeated calculation of matrix times vector products. We discuss a technique which reduces the number of operations for the separable part of the Hamiltonian expressed in plane waves from order NN(at)N(el) to order N ln (N)N(el) where N is the number of plane waves, N(at) the number of atoms, and N(el) the number of electrons.
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页码:305 / 308
页数:4
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