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cp2k: atomistic simulations of condensed matter systems

Published:2013-06-13 Issue:1 Volume:4 Page:15-25
ISSN:1759-0876
Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Hutter Jürg¹,Iannuzzi Marcella¹,Schiffmann Florian²,VandeVondele Joost²

Affiliation:

1. Physical Chemistry Institute; University of Zurich; Winterthurerstrasse Zurich Switzerland

2. Nanoscale Simulations; ETH Zurich, Wolfgang-Pauli-Strasse; Zurich Switzerland

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/wcms.1159/fullpdf

Reference88 articles.

1. The CP2K Developers Group http://www.cp2k.org/ 2012

2. Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes;Treier;Nature Chem,2011

3. A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes;Reiher;J Chem Phys,2003

4. Protonation-dependent binding of Ruthenium bipyridyl complexes to the anatase(101) surface;Schiffmann;J Phys Chem C,2010

5. Nudged elastic band method for finding minimum energy paths of transitions

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