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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21810
|2 doi
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|a eng
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|a Jacob, Christoph R
|e verfasserin
|4 aut
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|a PyADF--a scripting framework for multiscale quantum chemistry
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|c 2011
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 19.05.2015
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|a Date Revised 03.11.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a embedding
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|a multiscale
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|a scripting
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|a workflow
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|a Beyhan, S Maya
|e verfasserin
|4 aut
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|a Bulo, Rosa E
|e verfasserin
|4 aut
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|a Gomes, André Severo Pereira
|e verfasserin
|4 aut
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|a Götz, Andreas W
|e verfasserin
|4 aut
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|a Kiewisch, Karin
|e verfasserin
|4 aut
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|a Sikkema, Jetze
|e verfasserin
|4 aut
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|a Visscher, Lucas
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 10 vom: 30. Juli, Seite 2328-38
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:32
|g year:2011
|g number:10
|g day:30
|g month:07
|g pages:2328-38
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|u http://dx.doi.org/10.1002/jcc.21810
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