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Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs (harmonic potentials) governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path integral formulation including Centroid Molecular Dynamics (CMD

Attributes	Values
rdf:type	software
rdfs:label	Path integral molecular dynamics (en)
rdfs:comment	Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs (harmonic potentials) governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path integral formulation including Centroid Molecular Dynamics (CMD (en)
dct:subject	Quantum chemistry Molecular dynamics Quantum Monte Carlo
Wikipage page ID	35802271 (xsd:integer)
Wikipage revision ID	1119164244 (xsd:integer)
Link from a Wikipage to another Wikipage	Quantum mechanics Path integral Monte Carlo Feynman path integral Molecular dynamics Quantum chemistry Molecular dynamics Quantum Monte Carlo Born–Oppenheimer approximation Wavefunction
Link from a Wikipage to an external page	http://www.smac.lps.ens.fr/index.php/Programs_Chapter_3:_Density_matrices_and_path_integrals%7Ctitle= http://nanohub.org/resources/pimc https://web.archive.org/web/20160501213838/http:/www.smac.lps.ens.fr/index.php/Programs_Chapter_3:_Density_matrices_and_path_integrals%7Curl-status=
sameAs	Path integral molecular dynamics Path integral molecular dynamics Path integral molecular dynamics
dbp:wikiPageUsesTemplate	dbt:Cite_book dbt:Cite_journal dbt:Cite_web dbt:Expand_section dbt:Reflist dbt:Short_description dbt:Use_American_English dbt:Use_mdy_dates
has abstract	Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs (harmonic potentials) governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path integral formulation including Centroid Molecular Dynamics (CMD), Ring Polymer Molecular Dynamics (RPMD), and the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method. The same techniques are also used in path integral Monte Carlo (PIMC). (en)
gold:hypernym	Method
prov:wasDerivedFrom	wikipedia-en:Path_integral_molecular_dynamics?oldid=1119164244&ns=0
page length (characters) of wiki page	9790 (xsd:nonNegativeInteger)
foaf:isPrimaryTopicOf	wikipedia-en:Path_integral_molecular_dynamics
is Link from a Wikipage to another Wikipage of	Quantum chemistry David Manolopoulos Index of physics articles (P) List of numerical analysis topics Path integral Monte Carlo FHI-aims Hagen Kleinert List of things named after Richard Feynman Ring polymer molecular dynamics Centroid molecular dynamics PIMD
is Wikipage redirect of	Ring polymer molecular dynamics Centroid molecular dynamics PIMD
is foaf:primaryTopic of	wikipedia-en:Path_integral_molecular_dynamics

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