Title :

PyADF -- A scripting framework for multiscale quantum chemistry

Author(s) :

Jacob, Christoph [Auteur correspondant]
Karlsruhe Institute of Technology [KIT]
Beyhan, S. Maya [Auteur]
Bulo, Rosa [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Götz, Andreas [Auteur]
University of California [San Diego] [UC San Diego]
Kiewisch, Karin [Auteur]
Sikkema, Jetze [Auteur]
Visscher, Lucas [Auteur]

Journal title :

Journal of Computational Chemistry

Pages :

2328

Publisher :

Wiley

Publication date :

2011

ISSN :

0192-8651

English keyword(s) :

multiscale
scripting
workflow
embedding

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL