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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