Software: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 (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 2023.2 was released on 28 July 2023.
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
- 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. PMID 33687235. Bibcode: 2020JChPh.152s4103K.
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele (1997). "A hybrid Gaussian and plane wave density functional scheme". Molecular Physics 92 (3): 477–487. doi:10.1080/002689797170220. Bibcode: 1997MolPh..92..477L.
- 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 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. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. Bibcode: 2007PhRvL..98f6401K.
- Krack, Matthias; Parrinello, Michele (2000). "All-electron ab-initio molecular dynamics". Physical Chemistry Chemical Physics 2 (10): 2105–2112. doi:10.1039/B001167N. Bibcode: 2000PCCP....2.2105K.
- Kühne, Thomas D. (2014). "Second generation Car–Parrinello molecular dynamics". WIREs Computational Molecular Science 4 (4): 391–406. doi:10.1002/wcms.1176.
- 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.
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
References
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