A Monte Carlo method for determining free‐energy differences and transition state theory rate constants

1985 ◽  
Vol 82 (4) ◽  
pp. 1890-1899 ◽  
Author(s):  
Arthur F. Voter
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Method ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

Rate constants, timescales, and free energy barriers

2016 ◽  
Vol 41 (1) ◽  
Author(s):  
Peter Salamon ◽  
David Wales ◽  
Anca Segall ◽  
Yi-An Lai ◽  
J. Christian Schön ◽  
...  
Keyword(s):  
Free Energy ◽  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
State Theory ◽  
Energy Landscapes ◽  
Energy Barriers ◽  
Free Energy Landscapes

AbstractThe traditional connection between rate constants and free energy landscapes is extended to define effective free energy landscapes relevant on any chosen timescale. Although the Eyring–Polanyi transition state theory specifies a fixed timescale of

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