• Source: 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.
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


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. arXiv:2003.03868. Bibcode:2020JChPh.152s4103K. doi:10.1063/5.0007045. PMID 33687235.
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. 103 (2): 124–140. doi:10.1007/s002140050523. S2CID 124305820.
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. S2CID 8088072.
Krack, Matthias; Parrinello, Michele (2000). "All-electron ab-initio molecular dynamics". Physical Chemistry Chemical Physics. 2 (10): 2105–2112. Bibcode:2000PCCP....2.2105K. doi:10.1039/B001167N. S2CID 97061785.
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. S2CID 15360296.
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

Kata Kunci Pencarian:

• SMA Negeri 1 Dayeuhkolot
• CP2K
• Simplified Molecular Input Line Entry System
• RDKit
• List of computer simulation software
• List of free and open-source software packages
• Molecular mechanics
• Car–Parrinello molecular dynamics
• List of open-source bioinformatics software
• PM3 (chemistry)
• Energy minimization