EFFICIENT ITERATIVE DIAGONALIZATION OF SEPARABLE PSEUDOPOTENTIAL HAMILTONIANS

Authors
GOEDECKER S
Citation
S. Goedecker, EFFICIENT ITERATIVE DIAGONALIZATION OF SEPARABLE PSEUDOPOTENTIAL HAMILTONIANS, Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties, 70(2), 1994, pp. 305-308
Citations number
9
Categorie Soggetti
Physics, Applied
Journal title
Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties → ACNP
ISSN journal
09586644
Volume
70
Issue
2
Year of publication
1994
Pages
305 - 308
Database
ISI
SICI code
0958-6644(1994)70:2<305:EIDOSP>2.0.ZU;2-6
Abstract
Iterative diagonalization techniques as well as Car-Parrinello molecul ar 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 p art 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) th e number of atoms, and N(el) the number of electrons.