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Summary: Annu. Rev. Phys. Chem. 2000. 51:50126
Copyright c 2000 by Annual Reviews. All rights reserved
MONTE CARLO METHODS IN ELECTRONIC
STRUCTURES FOR LARGE SYSTEMS
Arne L¨uchow
Institut f¨ur Physikalische Chemie, Heinrich-Heine-Universit¨at D¨usseldorf, 40225
D¨usseldorf, Germany; e-mail: luechow@uni-duesseldorf.de
James B. Anderson
Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania
16802; e-mail: jba@psu.edu
Key Words quantum mechanics, quantum Monte Carlo, quantum chemistry
s Abstract Quantum Monte Carlo methods have recently made it possible to cal-
culate the electronic structure of relatively large molecular systems with very high
accuracy. These large systems range from positron complexes [NH2,Ps] with 10
electrons to C20 isomers with 120 electrons, to silicon crystal structures of 250 atoms
and 1000 valence electrons. The techniques for such calculations and a sampling of
applications are reviewed.
INTRODUCTION
In the 10 years since the first review on quantum Monte Carlo (QMC) methods in
this publication (1), these methods have made significant advances toward larger
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