Software news and updates -: Zori 1.0:: A parallel quantum Monte Carlo electronic structure package

被引：22

作者：

Aspuru-Guzik, A ^{[1
]}

Salomón-Ferrer, R

Austin, B

Perusquía-Flores, R

Griffin, MA

Oliva, RA

Skinner, D

Domin, D

Lester, WA

机构：

[1] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

[3] Lawrence Berkeley Natl Lab, ERULF Program 2001, Berkeley, CA 94720 USA

[4] Lawrence Berkeley Natl Lab, High Performance Comp Res, Berkeley, CA 94720 USA

[5] Lawrence Berkeley Natl Lab, Natl Energy Res Sci Comp Ctr, Berkeley, CA 94720 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2005年 / 26卷 / 08期

关键词：

electronic structure; quantum Monte Carlo; linear diffusion Monte Carlo; quantum chemistry; computer program; computational chemistry;

D O I：

10.1002/jcc.20215

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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. (c) 2005 Wiley Periodicals, tric.

引用

页码：856 / 862

页数：7

共 58 条

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