Car-Parrinello technique - Revision history

95.116.127.139: /* See also */

2020-09-07T20:13:10Z

95.116.127.139: Stub removed

2020-09-07T20:12:08Z

Stub removed

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	~~{{stub-general}}~~
	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>

95.116.127.139: CP2K added

2020-09-07T20:11:32Z

CP2K added

← Older revision		Revision as of 22:11, 7 September 2020
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	==See also==		==See also==
	*[[CPMD]] (computer simulation code)		*[[CPMD]] (computer simulation code)
	*[[CP2K]] (~~computer simulation code~~)		*[[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==

95.116.127.139: /* Open path integral CPMD */

2020-09-07T20:00:48Z

Open path integral CPMD

← Older revision		Revision as of 22:00, 7 September 2020
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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.
	==~~Open path integral~~ CPMD==		==Path-Integral CPMD==
	The ~~open~~ path-integral CPMD method		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>

95.116.127.139: /* Open path integral CPMD */

2020-09-07T20:00:14Z

Open path integral CPMD

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	The open path-integral CPMD method		The open 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)

95.116.127.139: Bug Fix

2020-09-07T19:57:34Z

Bug Fix

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	==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>
	~~cite journal \| title =~~ Second generation Car–Parrinello molecular dynamics ~~\| volume = 4 \| issue = 4 \| year=2014 \| pages = 391–406 \| last1 = Kühne \| first1 = Thomas D. \| journal =~~ WIREs Computational Molecular Science ~~\| doi=10~~.~~1002/wcms.1176 \| arxiv = 1201.5945 }}~~</ref><ref>{{
	~~cite journal \| title =~~ Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics \| volume = 98 \| issue = 6 \| year=2007 \| pages = 066401 \| last1 = Kühne \| first1 = Thomas D. \| last2 = Krack \| first2 = Matthias \| last3 = Mohamed \| first3 = Fawzi R. \| last4 = Parrinello \| first4 = Michele \| journal = Physical Review Letters ~~\| doi=10.1103/PhysRevLett.~~98.066401 ~~\| arxiv = cond-mat/0610552 \| pmid = 17358962 \| bibcode = 2007PhRvL..98f6401K }}~~</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==
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	==See also==		==See also==
	*[[CPMD]] (computer simulation code)		*[[CPMD]] (computer simulation code)
			*[[CP2K]] (computer simulation code)

	==References==		==References==

95.116.127.139: 2nd generation CPMD added

2020-09-07T19:50:53Z

2nd generation CPMD added

← Older revision		Revision as of 21:50, 7 September 2020
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	<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]].
			==Second-Generation Car-Parrinello Molecular Dynamics==
			The second-generation Car-Parrinello molecular dynamics (CPMD) method
			<ref>{{
			cite journal \| title = Second generation Car–Parrinello molecular dynamics \| volume = 4 \| issue = 4 \| year=2014 \| pages = 391–406 \| last1 = Kühne \| first1 = Thomas D. \| journal = WIREs Computational Molecular Science \| doi=10.1002/wcms.1176 \| arxiv = 1201.5945 }}</ref><ref>{{
			cite journal \| title = Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics \| volume = 98 \| issue = 6 \| year=2007 \| pages = 066401 \| last1 = Kühne \| first1 = Thomas D. \| last2 = Krack \| first2 = Matthias \| last3 = Mohamed \| first3 = Fawzi R. \| last4 = Parrinello \| first4 = Michele \| journal = Physical Review Letters \| doi=10.1103/PhysRevLett.98.066401 \| arxiv = cond-mat/0610552 \| pmid = 17358962 \| bibcode = 2007PhRvL..98f6401K }}</ref>
			combines the best of Born-Oppenheimer molecular dynamics and CPMD.
	==Open path integral CPMD==		==Open path integral CPMD==
	The open path-integral CPMD method		The open path-integral CPMD method

Carl McBride: Added a recent publication

2015-11-25T16:05:38Z

Added a recent publication

← Older revision		Revision as of 18:05, 25 November 2015
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	==References==		==References==
	<references/>		<references/>
			;Related reading
			*[http://dx.doi.org/10.1080/00268976.2015.1024183 H. Löwen "History and perspective of the Car–Parrinello approach applied to classical systems", Molecular Physics '''113''' pp. 2385-2386 (2015)]


	[[Category: Computer simulation techniques]]		[[Category: Computer simulation techniques]]

Nice and Tidy: /* See also */ Added clarification

2009-06-02T09:43:02Z

Nice and Tidy: New page: {{stub-general}} The '''Car-Parrinello technique''' [http://dx.doi.org/10.1103/PhysRevLett.55.2471 R. Car and M. Parrinello "Unified Approach for Molecular Dynamics and Density-Funct...

2009-06-02T09:34:28Z

New page: {{stub-general}} 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-Funct...

New page

{{stub-general}}
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>
combines [[molecular dynamics]] with [[density-functional theory]].
==Open path integral CPMD==
The open 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/10.1063/1.471221 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>
combines Car-Parrinello molecular dynamics within the [[path integral formulation]].
==See also==
*[[CPMD]]
==References==
<references/>
[[Category: Computer simulation techniques]]

← Older revision		Revision as of 22:13, 7 September 2020
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	==See also==		==See also==
	*[[CPMD]] (computer simulation code)		*[[CPMD]] (computer simulation code)
	*[[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>		*[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==

← Older revision		Revision as of 11:43, 2 June 2009
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	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]]		*[[CPMD]] (computer simulation code)

	==References==		==References==
	<references/>		<references/>
	[[Category: Computer simulation techniques]]		[[Category: Computer simulation techniques]]