Comparing the efficiency of Metropolis Monte Carlo and molecular-dynamics methods for configuration space sampling

1984 ◽  
Vol 4 (4) ◽  
pp. 341-356 ◽  
Author(s):  
G. Jacucci ◽  
A. Rahman
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Configuration Space ◽  
Metropolis Monte Carlo ◽  
Molecular Dynamics Methods

scholarly journals Some comments on Monte Carlo and molecular dynamics methods

2013 ◽  
Vol 111 (22-23) ◽  
pp. 3442-3447 ◽  
Author(s):  
Michael P. Allen ◽  
David Quigley
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Methods

Nonlinear Molecular Dynamics and Monte Carlo Simulations of Crystals at Constant Temperature and Tensorial Pressure

1992 ◽  
Vol 291 ◽  
Author(s):  
J.V. Lill
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Constant Temperature ◽  
Interatomic Potential ◽  
External Pressure ◽  
Elastic Response ◽  
The Novel ◽  
Monte Carlo Algorithms ◽  
Metropolis Monte Carlo ◽  
Nonlinear Elastic

ABSTRACTComplimentary molecular dynamics and Metropolis Monte Carlo algorithms for the atomistic simulation of crystals at constant temperature and homogeneous tensorial pressure are summarized. The novel aspect of computational physics which unites these methods is the extension of the virial theorem to nonlinear elastic media. This guarantees the dynamical balance between the internal pressure, as determined by the interatomic potential, and effective external pressure, as determined by the applied laboratory pressure, and includes the elastic response of the material. Numerical examples are presented.

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