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CP2K is a freely available (
GPL The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the four freedoms to run, study, share, and modify the software. The license was the first copyleft for general u ...
) 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-body ...
(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 MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. ...
, MNDOd, PM6) and
tight-binding In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each ...
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, ...
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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 Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method. The CPMD method is one of th ...
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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 m ...
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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 the ...
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Monte Carlo algorithm In computing, a Monte Carlo algorithm is a randomized algorithm whose output may be incorrect with a certain (typically small) probability. Two examples of such algorithms are Karger–Stein algorithm and Monte Carlo algorithm for minimum Feedba ...
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Energy minimization In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some com ...
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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 contributions ...
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Quantum chemistry computer programs Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ...
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Ab initio quantum chemistry methods ''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excite ...
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Møller–Plesset perturbation theory Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post–Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation effects by ...
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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 often a ...
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Random phase approximation The random phase approximation (RPA) is an approximation method in condensed matter physics and in nuclear physics. It was first introduced by David Bohm and David Pines as an important result in a series of seminal papers of 1952 and 1953. For deca ...
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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-body ...
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Harris functional In density functional theory (DFT), the Harris energy functional is a non-self-consistent approximation to the Kohn–Sham equations, Kohn–Sham density functional theory. It gives the energy of a combined system as a function of the electronic de ...
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Tight binding In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each ...
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Semi-empirical quantum chemistry method Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where ...


Key Papers

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External links


Official CP2K Website

Users' Forum


* ttps://web.archive.org/web/20150923201432/http://www.cecam.org/workshop-529.html 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
CP2K 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 Science software for Linux Science software Free software programmed in Fortran