期刊
CHEMICAL PHYSICS LETTERS
卷 478, 期 1-3, 页码 1-10出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.06.095
关键词
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资金
- US Department of Energy [DE-AC03-76SF00098]
- CREST Program of the US National Science Foundation
- NSF [CHE-0809969, EAR-0530110, DMR-0804549]
- DOE [DE-FG05-08OR23337]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [804549] Funding Source: National Science Foundation
The quantum Monte Carlo (QMC) method has become increasingly important for solution of the stationary Schrodinger equation for atoms, molecules and solids. The method has been shown to exhibit high accuracy that scales better with system size than other ab initio methods. Moreover, as typically implemented, QMC takes full advantage of parallel computing systems. These attributes for electronic structure calculations will be described, as well as recent applications that demonstrate the breadth of the QMC approach. (C) 2009 Elsevier B. V. All rights reserved.
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