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CPMD: Car-Parrinello molecular dynamics


Hutter, J; Iannuzzi, M (2005). CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.

Abstract

We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.

Abstract

We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.

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8 citations in Web of Science®
20 citations in Scopus®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2005
Deposited On:26 Mar 2009 10:21
Last Modified:05 Apr 2016 12:26
Publisher:Oldenbourg
ISSN:0044-2968
Publisher DOI:https://doi.org/10.1524/zkri.220.5.549.65080

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