期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 10, 页码 2328-2338出版社
WILEY
DOI: 10.1002/jcc.21810
关键词
multiscale; scripting; workflow; embedding
资金
- Deutsche Forschungsgemeinschaft (DFG) (Center for Functional Nanostructures)
- Netherlands Organization for Scientific Research (NWO)
- Ministere charge de la Recherche
- Region Nord-Pas de Calais
- Fond Europeen de Developpement Economique des Regions (FEDER)
- German Academic Exchange Service (DAAD)
Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PYADF, a scripting framework for quantum chemistry. PYADF handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PYADF and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2328-2338, 2011
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