CP2K explained

CP2K
Developer:	CP2K developer group
Released:	2000
Latest Release Version:	2024.2
Latest Release Date:	^[1]
Programming Language:	Fortran^[2]
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.^[3]

The latest version 2024.2 was released on 6 August 2024.

See also

• Car–Parrinello molecular dynamics
• Computational chemistry
• Molecular dynamics
• Monte Carlo algorithm
• Energy minimization
• Quantum chemistry
• Quantum chemistry computer programs
• Ab initio quantum chemistry methods
• Møller–Plesset perturbation theory
• Hartree–Fock method
• Random phase approximation
• Density functional theory
• Harris functional
• Tight binding
• Semi-empirical quantum chemistry method

Key Papers

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

External links

• Official CP2K Website
• Users' Forum
• 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations
• 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
• CP2K User Tutorial: "Computational Spectroscopy"
• Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software

Notes and References

1. Web site: CP2K version history wiki page . 2024-08-27.
2. Web site: CP2K about wiki page . 2015-03-19.
3. Web site: CP2K tools. 2015-03-19.