Authors
Citation
S. Goedecker, LOW-COMPLEXITY ALGORITHMS FOR ELECTRONIC-STRUCTURE CALCULATIONS, Journal of computational physics, 118(2), 1995, pp. 261-268
Citations number
31
Categorie Soggetti
Mathematical Method, Physical Science","Computer Science Interdisciplinary Applications","Physycs, Mathematical
Journal title
ISSN journal
00219991
Volume
118
Issue
2
Year of publication
1995
Pages
261 - 268
Database
ISI
SICI code
0021-9991(1995)118:2<261:LAFEC>2.0.ZU;2-H
Abstract
Electronic structure calculations which are based on Wannier, like loc
alized orbitals or the related density matrix, are an alternative to c
onventional calculations based on extended orbitals. For large systems
this approach is potentially faster since it offers O(N) scaling with
respect to the number of atoms in the system. We derive a class of al
gorithms based on projection to calculate either the localized orbital
s or the density matrix. (c) 1995 Academic Press, Inc.