CP2K

{{Infobox software

| name = CP2K

| developer = [https://github.com/cp2k/cp2k/graphs/contributors CP2K developer group]

| released = 2000

| latest release version = {{wikidata|property|preferred|references|edit|Q905302|P348|P548=Q2804309}}

| latest release date = {{wikidata|qualifier|preferred|single|Q905302|P348|P548=Q2804309|P577}}

| programming language = Fortran{{cite web | url = https://www.cp2k.org/about | title = CP2K about wiki page | access-date = 2015-03-19}}

| operating system = Linux, macOS, Windows

| genre = Ab initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry

| license = GNU General Public License

}}

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 (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or 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/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, along with other tools for input generation and output processing.{{Cite web|url = http://cp2k.org/tools|title = CP2K tools|access-date = 2015-03-19}}

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]