Car-Parrinello technique
|
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
- 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