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>
combines [[molecular dynamics]] with [[density-functional theory]].
combines [[molecular dynamics]] with [[density-functional theory]].
==Open path integral CPMD==
==Second-Generation Car-Parrinello Molecular Dynamics==
The open path-integral CPMD method  
The second-generation Car-Parrinello molecular dynamics (CPMD) method
<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.
==Path-Integral CPMD==
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- (1996)]</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 (1996)]</ref>
<ref>[http://dx.doi.org/10.1063/1.471771 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)]</ref>
<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)
*[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 22:13, 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]

  1. ↑ R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Functional Theory", Physical Review Letters 55 pp. 2471-2474 (1985)
  2. ↑ T. D. Kühne "Second generation Car–Parrinello molecular dynamics", WIREs Computational Molecular Science 4 pp. 391–406 (2014)
  3. ↑ 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)
  4. ↑ Dominik Marx and Michele Parrinello "Ab initio path-integral molecular dynamics", Zeitschrift für Physik B Condensed Matter 95 pp. 143-144 (1994)
  5. ↑ Dominik Marx and Michele Parrinello "Ab initio path integral molecular dynamics: Basic ideas", Journal of Chemical Physics 104 pp. 4077 (1996)
  6. ↑ 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)
  7. ↑ 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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