The CP2K Program Package Made Simple

doi:10.1021/acs.jpcb.5c05851

The CP2K Program Package Made Simple

2026-01-01

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Johann Valentin Pototschnig

DOI：10.1021/acs.jpcb.5c05851

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Abstract

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CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K's capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.

Keywords:

INITIO MOLECULAR-DYNAMICS

DENSITY-FUNCTIONAL THEORY

LOCALIZED WANNIER FUNCTIONS

PATH-INTEGRAL COMPUTATION

POTENTIAL-ENERGY SURFACE

AUXILIARY BASIS-SETS

AB-INITIO

LIQUID WATER

MONTE-CARLO

ELECTRONIC-STRUCTURE

The CP2K Program Package Made Simple

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