Software Focus
cp2k: atomistic simulations of condensed matter systems
Jürg Hutter,
Marcella Iannuzzi,
Florian Schiffmann,
Joost VandeVondele,
Corresponding Author
Jürg Hutter
Physical Chemistry Institute, University of Zurich, Winterthurerstrasse, Zurich, Switzerland
Correspondence to: [email protected]Search for more papers by this authorMarcella Iannuzzi
Physical Chemistry Institute, University of Zurich, Winterthurerstrasse, Zurich, Switzerland
Search for more papers by this authorFlorian Schiffmann
Nanoscale Simulations, ETH Zurich, Wolfgang-Pauli-Strasse, Zurich, Switzerland
Search for more papers by this authorJoost VandeVondele
Nanoscale Simulations, ETH Zurich, Wolfgang-Pauli-Strasse, Zurich, Switzerland
Search for more papers by this authorJürg Hutter,
Marcella Iannuzzi,
Florian Schiffmann,
Joost VandeVondele,
Corresponding Author
Jürg Hutter
Physical Chemistry Institute, University of Zurich, Winterthurerstrasse, Zurich, Switzerland
Correspondence to: [email protected]Search for more papers by this authorMarcella Iannuzzi
Physical Chemistry Institute, University of Zurich, Winterthurerstrasse, Zurich, Switzerland
Search for more papers by this authorFlorian Schiffmann
Nanoscale Simulations, ETH Zurich, Wolfgang-Pauli-Strasse, Zurich, Switzerland
Search for more papers by this authorJoost VandeVondele
Nanoscale Simulations, ETH Zurich, Wolfgang-Pauli-Strasse, Zurich, Switzerland
Search for more papers by this authorThe authors have declared no conflicts of interest in relation to this article.
Abstract
cp2k has become a versatile open-source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation. WIREs Comput Mol Sci 2014, 4:15–25. doi: 10.1002/wcms.1159
This article is categorized under:
- Software > Simulation Methods
Graphical Abstract
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