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PyADF - A scripting framework for multiscale quantum chemistry.
- Source :
- Journal of Computational Chemistry; Jul2011, Vol. 32 Issue 10, p2328-2338, 11p, 7 Diagrams
- Publication Year :
- 2011
-
Abstract
- 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 P YA DF, a scripting framework for quantum chemistry. P YA DF 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 P YA DF and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 32
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 63808140
- Full Text :
- https://doi.org/10.1002/jcc.21810