Quantum mechanics

Computational science

Complex system

Scale (ratio)

Pure mathematics

Materials science

Variety (cybernetics)

Field (mathematics)

Parallel computing

Computer science

Filter (signal processing)

Statistical physics

Software

Physics

Nanotechnology

Mathematics

Massively parallel

Sampling (signal processing)

Molecular dynamics

Computational chemistry

Artificial intelligence

Chemistry

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Computer vision

Wiley Interdisciplinary Reviews Computational Molecular Science

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

<scp>cp2k:</scp> atomistic simulations of condensed matter systems

cp2k: atomistic simulations of condensed matter systems