CP2K

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CP2K
CP2K logo
Developer(s)CP2K developers group
Initial release2000
Stable release
7.1 / 24 December 2019; 7 months ago (2019-12-24)[1]
Repositorygithub.com/cp2k/cp2k
Written inFortran[2]
Operating systemLinux, FreeBSD, OpenBSD
TypeAb initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry
LicenseGNU General Public License
Websitecp2k.org

CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2003, 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). 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]

See also[edit]

Key Papers[edit]

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

External links[edit]

References[edit]

  1. ^ "CP2K version history wiki page". Retrieved 2020-05-20.
  2. ^ "CP2K about wiki page". Retrieved 2015-03-19.
  3. ^ "CP2K tools". Retrieved 2015-03-19.