Parrinello-Rahman barostat - Revision history

Loriane1254 at 13:59, 6 July 2023

2023-07-06T13:59:48Z

← Older revision		Revision as of 15:59, 6 July 2023
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	'''Parrinello-Rahman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>		'''Parrinello-Rahman barostat'''

			The Parrinello-Rahman barostat is a method commonly used in molecular simulation to maintain constant pressure in a system. It is based on adjusting the volume of the system to control the internal pressure.

			The Parrinello-Rahman barostat algorithm is based on a constrained molecular dynamics approach, which uses a constraint matrix to anisotropically adjust the volume of the system. This means that the dimensions of each direction can be modified independently according to the desired pressures.

			The Parrinello-Rahman barostat makes it possible to simulate systems under constant pressure conditions, which is essential for studying phase transitions, elastic properties of materials, molecular interactions under pressure, and so on. By controlling the volume of the system in each direction independently, this method offers great flexibility for reproducing specific pressure conditions in molecular simulations.


			<ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>
	<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>.
	<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>.

	==Monte Carlo implementation==		==Monte Carlo implementation==


	<ref>[http://dx.doi.org/10.1016/0036-9748(83)90283-1 Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica '''17''' pp. 1199-1204 (1983)]</ref>		<ref>[http://dx.doi.org/10.1016/0036-9748(83)90283-1 Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica '''17''' pp. 1199-1204 (1983)]</ref>
	<ref>[http://dx.doi.org/10.1080/00268978500100201 S. Yashonath and C. N. R. Rao "A Monte Carlo study of crystal structure transformations", Molecular Physics '''54''' pp. 245-251 (1985)]</ref>		<ref>[http://dx.doi.org/10.1080/00268978500100201 S. Yashonath and C. N. R. Rao "A Monte Carlo study of crystal structure transformations", Molecular Physics '''54''' pp. 245-251 (1985)]</ref>

	==References==		==References==
	<references/>		<references/>

Carl McBride: moved Parrinello-Raman barostat to Parrinello-Rahman barostat: Corrected misspelt author name.

2010-11-17T09:28:39Z

moved Parrinello-Raman barostat to Parrinello-Rahman barostat: Corrected misspelt author name.

← Older revision	Revision as of 11:28, 17 November 2010
(No difference)

75.159.253.220: Spelling mistake: Raman changed to Rahman

2010-11-17T04:18:48Z

Spelling mistake: Raman changed to Rahman

← Older revision		Revision as of 06:18, 17 November 2010
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	'''Parrinello-~~Raman~~ barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>		'''Parrinello-Rahman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>
	<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>.
	<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>.

Carl McBride: Added another reference.

2009-12-02T12:53:56Z

Added another reference.

← Older revision		Revision as of 14:53, 2 December 2009
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
	'''Parrinello-Raman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>		'''Parrinello-Raman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>
	<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>		<ref>[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman "Polymorphic transitions in single crystals: A new molecular dynamics method", Journal of Applied Physics '''52''' pp. 7182- (1981)]</ref>.
			<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>.
	==Monte Carlo implementation==		==Monte Carlo implementation==
	<ref>[http://dx.doi.org/10.1016/0036-9748(83)90283-1 Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica '''17''' pp. 1199-1204 (1983)]</ref>		<ref>[http://dx.doi.org/10.1016/0036-9748(83)90283-1 Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica '''17''' pp. 1199-1204 (1983)]</ref>

Carl McBride: Started page.

2009-07-17T11:53:11Z

Started page.

New page

{{stub-general}}
'''Parrinello-Raman barostat''' <ref>[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study", Physical Review Letters '''45''' pp. 1196-1199 (1980)]</ref>
<ref>[http://dx.doi.org/10.1063/1.443248 M. Parrinello and A. Rahman "Strain fluctuations and elastic constants", Journal of Chemical Physics '''76''' pp. 2662- (1982)]</ref>
==Monte Carlo implementation==
<ref>[http://dx.doi.org/10.1016/0036-9748(83)90283-1 Reza Najafabadi and Sidney Yip "Observation of finite-temperature bain transformation (f.c.c. → b.c.c.) in Monte Carlo simulation of iron", Scripta Metallurgica '''17''' pp. 1199-1204 (1983)]</ref>
<ref>[http://dx.doi.org/10.1080/00268978500100201 S. Yashonath and C. N. R. Rao "A Monte Carlo study of crystal structure transformations", Molecular Physics '''54''' pp. 245-251 (1985)]</ref>
==References==
<references/>
[[category: molecular dynamics]]
[[category: Monte Carlo]]
[[category: Computer simulation techniques]]