View source for Software:CP2K

{{Infobox software
| name = CP2K
| logo = [[File:CP2K logo.png|250px|CP2K logo]]
| developer = [https://github.com/cp2k/cp2k/graphs/contributors CP2K developer group]
| released = 2000
| latest release version = [https://github.com/cp2k/cp2k/releases/tag/v2023.2 2023.2]
| latest release date = {{release date and age|2023|7|28|df=yes}}<ref>{{cite web | url = https://www.cp2k.org/version_history | title = CP2K version history wiki page | access-date = 2023-07-29}}</ref>
| programming language = [[Fortran]]<ref>{{cite web | url = https://www.cp2k.org/about | title = CP2K about wiki page | access-date = 2015-03-19}}</ref>
| operating system = [[Software:Linux|Linux]], [[Software:MacOS|macOS]], [[Software:Windows|Windows]]
| genre = [[Chemistry:Ab initio quantum chemistry methods|Ab initio quantum chemistry methods]], [[Physics:Molecular dynamics|Molecular dynamics]], [[Density functional theory]], [[Physics:Car–Parrinello molecular dynamics|Car–Parrinello molecular dynamics]], [[Chemistry:Computational chemistry|Computational chemistry]]
| license = [[Software:GNU General Public License|GNU General Public License]]
| website = {{URL|cp2k.org}}
| repo = {{URL|https://github.com/cp2k/cp2k}}
}}

'''CP2K''' is a freely available ([[GPL]]) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: [[Density functional theory|density functional theory]] (DFT) using a mixed Gaussian and plane waves approach (GPW) via [[Local-density approximation|LDA]], [[Density functional theory#Approximations (exchange–correlation functionals)|GGA]], [[Chemistry:Møller–Plesset perturbation theory|MP2]], or [[Physics:Random phase approximation|RPA]] levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/[[Chemistry:Molecular mechanics|Molecular Mechanics]] (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

CP2K provides editor plugins for Vim and Emacs [[Syntax highlighting|syntax highlighting]], along with other tools for input generation and output processing.<ref>{{Cite web|url = http://cp2k.org/tools|title = CP2K tools|access-date = 2015-03-19}}</ref>

The latest version 2023.2 was released on 28 July 2023.

== See also ==
*[[Physics:Car–Parrinello molecular dynamics|Car–Parrinello molecular dynamics]]
*[[Chemistry:Computational chemistry|Computational chemistry]]
*[[Physics:Molecular dynamics|Molecular dynamics]]
*[[Monte Carlo algorithm]]
*[[Chemistry:Energy minimization|Energy minimization]]
*[[Chemistry:Quantum chemistry|Quantum chemistry]]
*Quantum chemistry computer programs
*[[Chemistry:Ab initio quantum chemistry methods|Ab initio quantum chemistry methods]]
*[[Chemistry:Møller–Plesset perturbation theory|Møller–Plesset perturbation theory]]
*[[Physics:Hartree–Fock method|Hartree–Fock method]]
*[[Physics:Random phase approximation|Random phase approximation]]
*[[Density functional theory]]
*[[Harris functional]]
*[[Physics:Tight binding|Tight binding]]
*Semi-empirical quantum chemistry method

== Key Papers ==
* {{Cite journal|doi=10.1063/5.0007045|pages= 194103|title= CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations|journal= Journal of Chemical Physics|volume= 152|issue= 19|year= 2020|last1= Kühne|first1=  Thomas|last2=Iannuzzi|first2=Marcella|last3=Del Ben|first3=Mauro|pmid= 33687235|arxiv= 2003.03868|bibcode= 2020JChPh.152s4103K|display-authors=2|doi-access=free}}
* {{Cite journal|doi=10.1080/002689797170220 |bibcode= 1997MolPh..92..477L|pages= 477–487|title= A hybrid Gaussian and plane wave density functional scheme|journal= Molecular Physics|volume= 92|issue= 3|year= 1997|last1= Lippert|first1=  Gerald|last2= Hutter|first2= Jürg  |first3= Michele|last3=Parrinello}}
* {{Cite journal|doi=10.1007/s002140050523 |pages=  124–140 |title=  The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations |journal=  Theoretical Chemistry Accounts: Theory, Computation, and Modeling |volume=  103 |issue=  2 |year=  1999 |last1=  Lippert |first1=  Gerald |last2=  Hutter |first2=  Jürg |last3=  Parrinello |first3=  Michele |s2cid= 124305820 }}
* {{Cite journal|doi=10.1103/PhysRevLett.98.066401|pages=  066401|title=  Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics|journal=  Physical Review Letters|volume=  98|issue=  6 |year=  2007|last1=  Kühne|first1=  Thomas D.|last2=  Krack|first2=  Matthias|last3=  Mohamed|first3=  Fawzi|last4=  Parrinello|first4=  Michele|arxiv=  cond-mat/0610552|pmid= 17358962|bibcode= 2007PhRvL..98f6401K|s2cid= 8088072}}
* {{Cite journal | doi=10.1039/B001167N | pages=2105–2112 | title=All-electron ab-initio molecular dynamics | journal=Physical Chemistry Chemical Physics | volume=2 | issue=10 | year=2000 | last1=Krack | first1=Matthias | last2=Parrinello | first2=Michele | bibcode=2000PCCP....2.2105K | s2cid=97061785 }}
* {{Cite journal|doi=10.1002/wcms.1176|pages=  391–406|title=  Second generation Car–Parrinello molecular dynamics|journal=  WIREs Computational Molecular Science|volume=  4|issue=  4|year=  2014|last1=  Kühne|first1=  Thomas D.|arxiv=  1201.5945|s2cid= 15360296}}
* {{Cite journal|doi=10.1021/ct050123f |pmid= 26631661 |pages=  1176–1184 |title=  An Efficient Real Space Multigrid QM/MM Electrostatic Coupling |journal=  Journal of Chemical Theory and Computation |volume=  1 |issue=  6 |year=  2005 |last1=  Laino |first1=  Teodoro |last2=  Mohamed |first2=  Fawzi |last3=  Laio |first3=  Alessandro |last4=  Parrinello |first4=  Michele }}
* {{Cite journal|doi=10.1021/ct6001169 |pmid= 26626844|pages=  1370–1378|title=  An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations|journal=  Journal of Chemical Theory and Computation|volume=  2|issue=  5|year=  2006|last1=  Laino|first1=  Teodoro|last2=  Mohamed|first2=  Fawzi|last3=  Laio|first3=  Alessandro|last4=  Parrinello|first4=  Michele}}

== External links ==
* [http://www.cp2k.org Official CP2K Website]
* [https://groups.google.com/group/cp2k Users' Forum]
* [https://web.archive.org/web/20160303165755/http://www.cecam.org/workshop-273.html 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations]
* [https://web.archive.org/web/20150923201432/http://www.cecam.org/workshop-529.html 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations]
* [https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/ CP2K User Tutorial: "Computational Spectroscopy"]
* [http://www.biomolecular-modeling.com/Products.html Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software]

== References ==
{{Reflist}}

{{Chemistry software}}

[[Category:Density functional theory software]]
[[Category:Computational chemistry software]]
[[Category:Molecular dynamics software]]
[[Category:Monte Carlo software]]
[[Category:Molecular modelling software]]
[[Category:Monte Carlo molecular modelling software]]
[[Category:Monte Carlo particle physics software]]
[[Category:Chemistry software for Linux]]
[[Category:Free chemistry software]]
[[Category:Free physics software]]
[[Category:Physics software]]
[[Category:Scientific simulation software]]
[[Category:Simulation software]]
[[Category:Free science software]]
[[Category:Science software for Linux]]
[[Category:Science software]]
[[Category:Free software programmed in Fortran]]

{{Sourceattribution|CP2K}}