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
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-bo ...
(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
Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, q ...
/
Molecular Mechanics
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Mo ...
(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
Syntax highlighting is a feature of text editors that are used for programming, scripting, or markup languages, such as HTML. The feature displays text, especially source code, in different colours and fonts according to the category of terms. ...
, along with other tools for input generation and output processing.
The latest version 9.1 was released on 31 December 2021.
See also
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Car–Parrinello molecular dynamics
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of mo ...
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Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of th ...
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Monte Carlo algorithm
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Energy minimization
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Quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contribution ...
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Quantum chemistry computer programs
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Ab initio quantum chemistry methods
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Møller–Plesset perturbation theory
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Hartree–Fock method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.
The Hartree–Fock method ofte ...
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Random phase approximation
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Density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-bo ...
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Harris functional
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Tight binding
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Semi-empirical quantum chemistry method
Key Papers
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External links
Official CP2K WebsiteUsers' Forum*
ttps://web.archive.org/web/20150923201432/http://www.cecam.org/workshop-529.html 2nd CP2K Tutorial: Enabling the power of imagination in MD SimulationsCP2K User Tutorial: "Computational Spectroscopy"
References
{{Chemistry software
Density functional theory software
Computational chemistry software
Molecular dynamics software
Monte Carlo software
Molecular modelling software
Monte Carlo molecular modelling software
Monte Carlo particle physics software
Chemistry software for Linux
Free chemistry software
Chemistry software
Free physics software
Physics software
Scientific simulation software
Simulation software
Free science software
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Science software
Free software programmed in Fortran