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- Path_integral_molecular_dynamics abstract "Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. Such simulations are particularly useful for studying nuclear quantum effects in light atoms and molecules such as hydrogen, helium, neon and argon, as well as in quantum rotators such as methane and hydrogen bonded systems such as water. 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 nuclei onto a classical system of several fictitious particles connected by springs (harmonic potentials) and 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), and ring polymer molecular dynamics (RPMD). The same techniques are also used in path integral Monte Carlo (PIMC).".
- Path_integral_molecular_dynamics thumbnail 5bead_pathIntegral.png?width=300.
- Path_integral_molecular_dynamics wikiPageExternalLink pimc.
- Path_integral_molecular_dynamics wikiPageExternalLink www.sklogwiki.org.
- Path_integral_molecular_dynamics wikiPageExternalLink Path_integral_formulation.
- Path_integral_molecular_dynamics wikiPageID "35802271".
- Path_integral_molecular_dynamics wikiPageRevisionID "551161244".
- Path_integral_molecular_dynamics hasPhotoCollection Path_integral_molecular_dynamics.
- Path_integral_molecular_dynamics subject Category:Molecular_dynamics.
- Path_integral_molecular_dynamics subject Category:Quantum_Monte_Carlo.
- Path_integral_molecular_dynamics subject Category:Quantum_chemistry.
- Path_integral_molecular_dynamics comment "Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. Such simulations are particularly useful for studying nuclear quantum effects in light atoms and molecules such as hydrogen, helium, neon and argon, as well as in quantum rotators such as methane and hydrogen bonded systems such as water.".
- Path_integral_molecular_dynamics label "Path integral molecular dynamics".
- Path_integral_molecular_dynamics sameAs m.0jt81s_.
- Path_integral_molecular_dynamics sameAs Q7144652.
- Path_integral_molecular_dynamics sameAs Q7144652.
- Path_integral_molecular_dynamics wasDerivedFrom Path_integral_molecular_dynamics?oldid=551161244.
- Path_integral_molecular_dynamics depiction 5bead_pathIntegral.png.
- Path_integral_molecular_dynamics isPrimaryTopicOf Path_integral_molecular_dynamics.
