期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 228, 期 9, 页码 3390-3404出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2009.01.017
关键词
Monte Carlo; Stochastic methods; Quantum mechanics
资金
- NSF [EAR-0530110, DMR-0804549]
- DOE [DE-FG05-08OR23336]
- INCITE
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [804549] Funding Source: National Science Foundation
We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org. (C) 2009 Elsevier Inc. All rights reserved.
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