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CP2K specifications


Unique identifier OMICS_28186
Name CP2K
Software type Application/Script
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Windows
Parallelization MPI, CUDA
License GNU General Public License version 3.0
Computer skills Advanced
Version 5.1
Stability Stable
Maintained Yes
Wikipedia https://en.wikipedia.org/wiki/CP2K




No version available


Additional information

Windows version: https://github.com/brhr-iwao/CP2K_for_Windows

CP2K citations


On surface synthesis of a nitrogen embedded buckybowl with inverse Stone–Thrower–UK topology

Nat Commun
PMCID: 5928119
PMID: 29712921
DOI: 10.1038/s41467-018-04144-5

[…] To obtain the equilibrium geometries of the molecules adsorbed on the Au(111) substrate and to compute corresponding STM images, we used the CP2K code, implementing DFT within a mixed Gaussian plane waves approach. The surface/adsorbate systems were modeled within the repeated slab scheme, i.e., a simulation cell contained four atomic laye […]


High strength films from oriented, hydrogen bonded “graphamid” 2D polymer molecular ensembles

Sci Rep
PMCID: 5829261
PMID: 29487406
DOI: 10.1038/s41598-018-22011-7

[…] parameters are most closely matched to experimental data for the PBE functional (Table ); consequently PBE was chosen for all simulations.We performed our DFT calculations using the freely available CP2K code which implements the Quick-Step method as described by VandeVondele et al.. This methodology uses a Gaussian basis to describe the single-body functions (i.e., molecular orbitals) and a mult […]


Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential

Nat Commun
PMCID: 5818522
PMID: 29459638
DOI: 10.1038/s41467-018-03137-8

[…] (111) surfaces with six atomic layers and dimensions of 14.42 × 14.98 × 100 Å3. The same dimensions were used with the force field for an exact comparison. All calculations were carried out with the CP2K program package using the double-ζ valence plus polarization (DZVP) basis sets of the Molopt-type to represent the valence electrons. The interactions between valence and core electrons were desc […]


Supersaturated calcium carbonate solutions are classical

Sci Adv
PMCID: 5786440
PMID: 29387793
DOI: 10.1126/sciadv.aao6283

[…] Born-Oppenheimer first-principles molecular dynamics simulations in the canonical ensemble NVT (at T = 300 K) using periodic boundary conditions were performed using the CP2K simulation suite (www.cp2k.org) containing the Quickstep module for the DFT calculations (, ). We followed a protocol similar to that of Martyna et al. () using a double-zeta basis set that has b […]


Orientation of non spherical protonated water clusters revealed by infrared absorption dichroism

Nat Commun
PMCID: 5778031
PMID: 29358659
DOI: 10.1038/s41467-017-02669-9

[…] The AIMD simulations are carried out with the CP2K 2.5 software package, using a TZV2P basis set and the BLYP exchange correlation functional. Box sizes are determined from the extension of typical snapshots of the systems so that each atom is at […]


Layered microporous polymers by solvent knitting method

Sci Adv
PMCID: 5376128
PMID: 28435866
DOI: 10.1126/sciadv.1602610

[…] he corresponding number of TPB units in bulk, and A is the surface area created on each side of the slab and is repeated periodically. Calculations were performed with first-principles DFT, using the CP2K package (www.cp2k.org). […]


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