About: Car–Parrinello molecular dynamics

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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 software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics.

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rdfs:label	Car–Parrinello molecular dynamics (en)
rdfs:comment	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 software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. (en)
sameAs	Car–Parrinello molecular dynamics
dbp:wikiPageUsesTemplate	dbt:Reflist dbt:Chemistry_software
Subject	Algorithms Chemistry software Computational chemistry Computational chemistry software Computational physics Density functional theory Density functional theory software Physics software Quantum chemistry Science software Simulation software Theoretical chemistry Molecular dynamics Scientific simulation software Molecular dynamics software Mathematical chemistry Electronic structure methods
Link from a Wikipage to an external page	http://www.cp2k.org/ http://www.cpmd.org/
prov:wasDerivedFrom	http://en.wikipedia.org/wiki/Car–Parrinello_molecular_dynamics?oldid=1069721842&ns=0
Wikipage page ID	6770335 (xsd:integer)
page length (characters) of wiki page	12795 (xsd:nonNegativeInteger)
Wikipage revision ID	1069721842 (xsd:integer)
Link from a Wikipage to another Wikipage	Ground state Superlattice Verlet integration Ab initio quantum chemistry methods Adiabatic process Adiabatic theorem Amorphous solid Atomic nucleus Basis set (chemistry) Born–Oppenheimer approximation Boundary value problem CP2K Carbon nanotube Algorithms Chemistry software Computational chemistry Computational chemistry software Computational physics Density functional theory Density functional theory software Physics software Quantum chemistry Science software Simulation software Theoretical chemistry Molecular dynamics Dirac Medal Quantum chemistry Quantum mechanics Classical mechanics Critical point (thermodynamics) Density functional theory Hydrophobe List of quantum chemistry and solid-state physics software Phase-change memory Plane wave Pseudopotential Roberto Car Comparison of software for molecular mechanics modeling Computational chemistry Computational physics Core electron Michele Parrinello Electron Electronic structure Equations of motion GeSbTe Graphene Schrödinger equation Diagonalizable matrix Hartree atomic units Heat transfer physics International Centre for Theoretical Physics Kronecker delta Lagrangian mechanics Molecular dynamics Valence electron Wave function Kohn–Sham equations Silicon–germanium Thermal conduction Thermal radiation Scientific simulation software Molecular dynamics software Mathematical chemistry Electronic structure methods
has abstract	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 related to the more common Born–Oppenheimer molecular dynamics (BOMD) method in that the quantum mechanical effect of the electrons is included in the calculation of energy and forces for the classical motion of the nuclei. However, whereas BOMD treats the electronic structure problem within the time-independent Schrödinger equation, CPMD explicitly includes the electrons as active degrees of freedom, via (fictitious) dynamical variables. The software is a parallelized plane wave / pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics. (en)
foaf:isPrimaryTopicOf	http://en.wikipedia.org/wiki/Car–Parrinello_molecular_dynamics
is Wikipage redirect of	Car-Parrinello Molecular Dynamics Car-Parrinello method Car-Parrinello molecular dynamics Car–Parrinello Molecular Dynamics

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