Car-Parrinello technique: Difference between revisions
Jump to navigation
Jump to search
(2nd generation CPMD added) |
(Bug Fix) |
||
| Line 5: | Line 5: | ||
==Second-Generation Car-Parrinello Molecular Dynamics== | ==Second-Generation Car-Parrinello Molecular Dynamics== | ||
The second-generation Car-Parrinello molecular dynamics (CPMD) method | The second-generation Car-Parrinello molecular dynamics (CPMD) method | ||
<ref> | <ref>[http://dx.doi.org/10.1002/wcms.1176 T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science '''4''' pp. 391–406 (2014)]</ref><ref>[http://dx.doi.org/10.1103/PhysRevLett.98.066401 T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters '''98''' pp. 066401 (2007)]</ref> | ||
combines the best of Born-Oppenheimer molecular dynamics and CPMD. | combines the best of Born-Oppenheimer molecular dynamics and CPMD. | ||
==Open path integral CPMD== | ==Open path integral CPMD== | ||
| Line 17: | Line 15: | ||
==See also== | ==See also== | ||
*[[CPMD]] (computer simulation code) | *[[CPMD]] (computer simulation code) | ||
*[[CP2K]] (computer simulation code) | |||
==References== | ==References== | ||
Revision as of 20:57, 7 September 2020
|
This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page. |
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
References
- ↑ R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters 55 pp. 2471-2474 (1985)
- ↑ T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science 4 pp. 391–406 (2014)
- ↑ T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics", Physical Review Letters 98 pp. 066401 (2007)
- ↑ 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