Premium
Practical methods for ab initio calculations on thousands of atoms
Author(s) -
Bowler D. R.,
Bush I. J.,
Gillan M. J.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:5<831::aid-qua5>3.0.co;2-g
Subject(s) - ab initio , linear scale , atomic orbital , scaling , ground state , density matrix , locality , density functional theory , electronic structure , matrix (chemical analysis) , statistical physics , physics , computational chemistry , chemistry , theoretical physics , quantum mechanics , mathematics , geometry , linguistics , philosophy , geodesy , chromatography , quantum , geography , electron
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or \documentclass{article}\pagestyle{empty}\begin{document}$\mathcal{O}(N)$\end{document} methods. It is shown that the locality property of the density matrix gives a general framework for constructing such methods. We then describe our scheme, which operates within density functional theory. Efficient methods for reaching the electronic ground state are summarized, both for finding the density matrix and in varying the localized orbitals. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 831–842, 2000