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CP2K, the Glossary

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.^[1]

28 relations: Ab initio quantum chemistry methods, Austin Model 1, Car–Parrinello molecular dynamics, Computational chemistry, Density functional theory, Energy minimization, Fortran, GNU General Public License, Harris functional, Hartree–Fock method, Linux, List of quantum chemistry and solid-state physics software, Local-density approximation, MacOS, Møller–Plesset perturbation theory, Microsoft Windows, MNDO, Molecular dynamics, Molecular mechanics, Monte Carlo algorithm, PM3 (chemistry), Quantum chemistry, Quantum mechanics, Random phase approximation, Semi-empirical quantum chemistry method, Syntax highlighting, Tight binding, Transition state.
Chemistry software for Linux
Density functional theory software
Free chemistry software
Free physics software
Free software programmed in Fortran
Molecular dynamics software
Monte Carlo molecular modelling software
Monte Carlo particle physics software
Monte Carlo software

Ab initio quantum chemistry methods

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.

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Austin Model 1

Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.

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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. CP2K and Car–Parrinello molecular dynamics are computational chemistry software, density functional theory software, molecular dynamics software, physics software, science software, scientific simulation software and simulation software.

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Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems.

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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 systems, in particular atoms, molecules, and the condensed phases.

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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 computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).

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Fortran

Fortran (formerly FORTRAN) is a third generation, compiled, imperative programming language that is especially suited to numeric computation and scientific computing.

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GNU General Public License

The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses, or copyleft, that guarantee end users the four freedoms to run, study, share, and modify the software.

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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 density functional 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.

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Linux

Linux is both an open-source Unix-like kernel and a generic name for a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds.

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List of quantum chemistry and solid-state physics software

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. CP2K and List of quantum chemistry and solid-state physics software are computational chemistry software, density functional theory software, molecular modelling software and physics software.

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Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals).

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MacOS

macOS, originally Mac OS X, previously shortened as OS X, is an operating system developed and marketed by Apple since 2001.

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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.

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Microsoft Windows

Microsoft Windows is a product line of proprietary graphical operating systems developed and marketed by Microsoft.

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MNDO

MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.

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Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules.

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Molecular mechanics

Molecular mechanics uses classical mechanics to model molecular systems.

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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.

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PM3 (chemistry)

PM3, or Parametric Method 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry.

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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 to physical and chemical properties of molecules, materials, and solutions at the atomic level.

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Quantum mechanics

Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms.

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Random phase approximation

The random phase approximation (RPA) is an approximation method in condensed matter physics and in nuclear physics.

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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.

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Syntax highlighting

Syntax highlighting is a feature of text editors that is used for programming, scripting, or markup languages, such as HTML.

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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 atomic site.

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