Car-Parrinello technique: Difference between revisions
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The '''Car-Parrinello technique''' | The '''Car-Parrinello technique''' | ||
<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> | ||
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<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> | <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. | ||
== | ==Path-Integral CPMD== | ||
The | The path-integral CPMD method | ||
<ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref> | <ref>[http://dx.doi.org/10.1007/BF01312185 Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter '''95''' pp. 143-144 (1994)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 | <ref>[http://dx.doi.org/10.1063/1.471221 Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics '''104''' pp. 4077 (1996)]</ref> | ||
<ref>[http://dx.doi.org/10. | <ref>[http://dx.doi.org/10.1103/PhysRevE.93.043305 Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E '''93''' pp. 043305 (2016)]</ref> | ||
combines Car-Parrinello molecular dynamics within the [[path integral formulation]]. | combines Car-Parrinello molecular dynamics within the [[path integral formulation]]. | ||
==See also== | ==See also== | ||
*[[CPMD]] (computer simulation code) | *[[CPMD]] (computer simulation code) | ||
*[[CP2K | *[http://www.cp2k.org/ CP2K] <ref>[http://dx.doi.org/10.1063/5.0007045 Thomas D. Kühne et al. "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", Journal of Chemical Physics '''152''' pp. 194103 (2020)]</ref> | ||
==References== | ==References== | ||
Latest revision as of 21:13, 7 September 2020
The Car-Parrinello technique [1] combines molecular dynamics with density-functional theory.
Second-Generation Car-Parrinello Molecular Dynamics[edit]
The second-generation Car-Parrinello molecular dynamics (CPMD) method [2][3] combines the best of Born-Oppenheimer molecular dynamics and CPMD.
Path-Integral CPMD[edit]
The path-integral CPMD method [4] [5] [6] combines Car-Parrinello molecular dynamics within the path integral formulation.
See also[edit]
References[edit]
- ↑ 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)
- ↑ Christopher John, Thomas Spura, Scott Habershon, and Thomas D. Kühne "Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics", Physical Review E 93 pp. 043305 (2016)
- ↑ Thomas D. Kühne et al. "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", Journal of Chemical Physics 152 pp. 194103 (2020)
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