scholarly journals Random Force in Molecular Dynamics with Electronic Friction

2021 ◽  
Author(s):  
Nils Hertl ◽  
Raidel Martin-Barrios ◽  
Oihana Galparsoro ◽  
Pascal Larrégaray ◽  
Daniel J. Auerbach ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Random Force

A MULTI-SCALE NONEQUILIBRIUM MOLECULAR DYNAMICS ALGORITHM AND ITS APPLICATIONS

2009 ◽  
Vol 01 (03) ◽  
pp. 405-420 ◽  
Author(s):  
NI SHENG ◽  
SHAOFAN LI
Keyword(s):  
Molecular Dynamics ◽  
Local Equilibrium ◽  
Random Force ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Fine Scale ◽  
Coarse Scale ◽  
Fe Method ◽  
Time Step ◽  
Multi Scale

In this paper, we introduce a multi-scale nonequilibrium molecular dynamics (MS-NEMD) model that is capable of simulating nano-scale thermal–mechanical interactions. Recent simulation results using the MS-NEMD model are presented. The MS-NEMD simulation generalises the nonequilibrium molecular dynamics (NEMD) simulation to the setting of concurrent multi-scale simulation. This multi-scale framework is based on a novel concept of multi-scale canonical ensemble. Under this concept, each coarse scale finite element (FE) node acts as a thermostat, while the atoms associated with each node are assumed to be in a local equilibrium state within one coarse scale time step. The coarse scale mean field is solved by the FE method based on a coarse-grained thermodynamics model; whereas in the fine scale the NEMD simulation is driven by the random force that is regulated by the inhomogeneous continuum filed through a distributed Nośe–Hoover thermostat network. It is shown that the fine scale distribution function is canonical in the sense that it obeys a drifted local Boltzmann distribution.

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