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Zori 1.0: A parallel quantum Monte Carlo electronic structure package
Author(s) -
Aspuru–Guzik Alán,
Salomón–Ferrer Romelia,
Austin Brian,
Perusquía–Flores Raul,
Griffin Mary A.,
Oliva Ricardo A.,
Skinner David,
Domin Dominik,
Lester William A.
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20215
Subject(s) - monte carlo method , quantum monte carlo , statistical physics , electronic structure , computer science , computational science , physics , mathematics , quantum mechanics , statistics
Abstract The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 856–862, 2005