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The CP2K Program Package Made Simple
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DOI：10.1021/acs.jpcb.5c05851.png)
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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
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