Erratum: “A relationship between centroid dynamics and path integral quantum transition state theory” [J. Chem. Phys. 112, 8747 (2000)]

2001 ◽  
Vol 114 (4) ◽  
pp. 1944-1944 ◽  
Author(s):  
Seogjoo Jang ◽  
Gregory A. Voth
Keyword(s):  
Transition State ◽  
Path Integral ◽  
Transition State Theory ◽  
Chem Phys ◽  
State Theory ◽  
Quantum Transition ◽  
Integral Quantum

Generalized path integral based quantum transition state theory

1997 ◽  
Vol 278 (1-3) ◽  
pp. 91-96 ◽  
Author(s):  
G. Mills ◽  
G.K. Schenter ◽  
D.E. Makarov ◽  
H. Jónsson
Keyword(s):  
Transition State ◽  
Path Integral ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Transition

Comment on Quantum Transition State Theory

1996 ◽  
Vol 100 (29) ◽  
pp. 11893-11902 ◽  
Author(s):  
Stuart A. Rice ◽  
Soonmin Jang ◽  
Meishan Zhao
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Transition

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.

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