PyADF — A scripting framework for multiscale quantum chemistry

Authors

  • Christoph R. Jacob,

    Corresponding author
    1. Center for Functional Nanostructures, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1a, 76131 Karlsruhe, Germany
    • Center for Functional Nanostructures, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1a, 76131 Karlsruhe, Germany
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  • S. Maya Beyhan,

    1. Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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  • Rosa E. Bulo,

    1. Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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  • André Severo Pereira Gomes,

    1. Laboratoire PhLAM, Université de Lille 1, CNRS UMR 8523, Bat P5, F-59655 Villeneuve d'Ascq Cedex, France
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  • Andreas W. Götz,

    1. San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive MC0505, La Jolla, California 92093-0505
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  • Karin Kiewisch,

    1. Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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  • Jetze Sikkema,

    1. Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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  • Lucas Visscher

    1. Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
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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 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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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