Car-Parrinello technique: Difference between revisions
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<ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref> | <ref>[http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters '''55''' pp. 2471-2474 (1985)]</ref> | ||
combines [[molecular dynamics]] with [[density-functional theory]]. | combines [[molecular dynamics]] with [[density-functional theory]]. | ||
==Second-Generation Car-Parrinello Molecular Dynamics== | |||
The second-generation Car-Parrinello molecular dynamics (CPMD) method | |||
<ref>{{ | |||
cite journal | title = Second generation Car–Parrinello molecular dynamics | volume = 4 | issue = 4 | year=2014 | pages = 391–406 | last1 = Kühne | first1 = Thomas D. | journal = WIREs Computational Molecular Science | doi=10.1002/wcms.1176 | arxiv = 1201.5945 }}</ref><ref>{{ | |||
cite journal | title = Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics | volume = 98 | issue = 6 | year=2007 | pages = 066401 | last1 = Kühne | first1 = Thomas D. | last2 = Krack | first2 = Matthias | last3 = Mohamed | first3 = Fawzi R. | last4 = Parrinello | first4 = Michele | journal = Physical Review Letters | doi=10.1103/PhysRevLett.98.066401 | arxiv = cond-mat/0610552 | pmid = 17358962 | bibcode = 2007PhRvL..98f6401K }}</ref> | |||
combines the best of Born-Oppenheimer molecular dynamics and CPMD. | |||
==Open path integral CPMD== | ==Open path integral CPMD== | ||
The open path-integral CPMD method | The open path-integral CPMD method | ||
Revision as of 20:50, 7 September 2020
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The Car-Parrinello technique [1] combines molecular dynamics with density-functional theory.
Second-Generation Car-Parrinello Molecular Dynamics
The second-generation Car-Parrinello molecular dynamics (CPMD) method [2][3] combines the best of Born-Oppenheimer molecular dynamics and CPMD.
Open path integral CPMD
The open path-integral CPMD method [4] [5] [6] combines Car-Parrinello molecular dynamics within the path integral formulation.
See also
- CPMD (computer simulation code)
References
- ↑ R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters 55 pp. 2471-2474 (1985)
- ↑ Template:Cite journal
- ↑ Template:Cite journal
- ↑ Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter 95 pp. 143-144 (1994)
- ↑ Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics 104 pp. 4077- (1996)
- ↑ Mark E. Tuckerman, Dominik Marx, Michael L. Klein, and Michele Parrinello "Efficient and general algorithms for path integral Car–Parrinello molecular dynamics", Journal of Chemical Physics 104 pp. 5579- (1996)
- Related reading