scholarly journals Dynamic reaction coordinate in thermally fluctuating environment in the framework of the multidimensional generalized Langevin equations

2010 ◽  
Vol 12 (47) ◽  
pp. 15382 ◽  
Author(s):  
Shinnosuke Kawai ◽  
Tamiki Komatsuzaki
Keyword(s):  
Reaction Coordinate ◽  
Langevin Equations ◽  
Dynamic Reaction ◽  
Fluctuating Environment ◽  
Generalized Langevin Equations

Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H- .fwdarw. SiH5-

1995 ◽  
Vol 99 (21) ◽  
pp. 8462-8471 ◽  
Author(s):  
Tetsuya Taketsugu ◽  
Mark S. Gordon
Keyword(s):  
Reaction Coordinate ◽  
Dynamic Reaction

Interface Conditions for Coupled Atomistic and Continuum Models of Solids for Dynamics Problems at Finite Temperature

2006 ◽  
Vol 978 ◽  
Author(s):  
Xiantao Li ◽  
Weinan E
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Finite Temperature ◽  
Langevin Equations ◽  
Continuum Models ◽  
Interface Conditions ◽  
System Temperature ◽  
Dynamics Simulations ◽  
Dynamics Problems ◽  
Generalized Langevin Equations

AbstractWe will present a general formalism for deriving boundary conditions for molecular dynamics simulations of crystalline solids in the context of atomistic/continuum coupling. These boundary conditions are modeled by generalized Langevin equations, derived from Mori-Zwanzig's formalism. Such boundary conditions are useful in suppressing phonon reflections, and maintaining the system temperature.

Generalized Langevin Equations

1971 ◽  
Vol 54 (8) ◽  
pp. 3541-3546 ◽  
Author(s):  
J. Albers ◽  
J. M. Deutch ◽  
Irwin Oppenheim
Keyword(s):  
Langevin Equations ◽  
Generalized Langevin Equations
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