Monte Carlo methods in electronic structures for large systems

Citation
A. Luchow et Jb. Anderson, Monte Carlo methods in electronic structures for large systems, ANN R PH CH, 51, 2000, pp. 501-526
Citations number
121
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
ISSN journal
0066426X → ACNP
Volume
51
Year of publication
2000
Pages
501 - 526
Database
ISI
SICI code
0066-426X(2000)51:<501:MCMIES>2.0.ZU;2-7
Abstract
Quantum Monte Carlo methods have recently made it possible to calculate the electronic structure of relatively large molecular systems with very high accuracy. These large systems range from positron complexes [NH2,Ps] with N IO electrons to C-20 isomers with 120 electrons, to silicon crystal structu res of 250 atoms and 1000 valence electrons. The techniques for such calcul ations and a sampling of applications are reviewed.