Car-Parrinello technique
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The Car-Parrinello technique [1] combines molecular dynamics with density-functional theory.
Open path integral CPMD
The open path-integral CPMD method [2] [3] [4] 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)
- ↑ 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)