Displaying similar documents to “Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials.”

Computer simulation of the atomic behaviour in condensed phases.

Antoni Giró Roca, Joan Angel Padró (1987)

Qüestiió

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Molecular dynamics simulation method for the study of condensed phases of matter is described in this paper. Computer programs for the simulation of atomic motion have been developed. Time-saving techniques, like the cellular method have been incorporated in order to optimize the available computer resources. We have applied this method to the simulation of Argon near its melting point. Differences in the structure, thermodynamic properties and time correlation functions of solid and...

A Metropolis adjusted Nosé-Hoover thermostat

Benedict Leimkuhler, Sebastian Reich (2009)

ESAIM: Mathematical Modelling and Numerical Analysis

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We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nosé-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.

Molecular Simulation in the Canonical Ensemble and Beyond

Zhidong Jia, Ben Leimkuhler (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

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In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the canonical ensemble. We first survey work on dynamical thermostatting methods, including the Nosé-Poincaré method, and generalized bath methods which introduce a more complicated extended model to obtain better ergodicity. We describe a general controlled temperature model, () and demonstrate that it flexibly accommodates existing alternative thermostatting methods, such as Nosé-Poincaré,...

Computational fluctuating fluid dynamics

John B. Bell, Alejandro L. Garcia, Sarah A. Williams (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

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This paper describes the extension of a recently developed numerical solver for the Landau-Lifshitz Navier-Stokes (LLNS) equations to binary mixtures in three dimensions. The LLNS equations incorporate thermal fluctuations into macroscopic hydrodynamics by using white-noise fluxes. These stochastic PDEs are more complicated in three dimensions due to the tensorial form of the correlations for the stochastic fluxes and in mixtures due to couplings of energy and concentration fluxes (, Soret...