Kinetic Monte Carlo

Kinetic Monte Carlo (KMC) simulations have been demonstrated to be extremely useful for the study of growth processes on a microscopic level. They offer a potential way to explore the growth mechanism, optimize deposition conditions and design film properties. So far there have been some reports on KMC simulation of film growth [10, 11, 12, 13, 14, 15, 16, 17, 18, 19 and 20]. Generally speaking, there are three categories of KMC algorithms: specific event KMC, bond-counting KMC and complete table KMC. In specific event KMC, a specified set of events is only allowed to occur, and the rate of each of these events is carefully chosen. The disadvantage is that one may neglect to include an important process. In bond-counting KMC, the activation energy for atom diffusion was calculated by considering the number of the nearest neighbours. One can assign a generic base rate for diffusion, modified by the change in the number of bonds. The disadvantage is that the transition state may actually be quite different from the initial and final states, and hence the structures may look reasonable but the actual kinetics may be inaccurate. In complete table KMC, one constructs a large table of all possible events and calculates each rate explicitly [19], but it is very difficult to calculate the huge number of possible events and rates.
(Vacuum Volume 72, Issue 4 , 16 January 2004, Pages 405-410)
http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TW4-49Y3FJP-2&_coverDate=01%2F16%2F2004&_alid=189632047&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=5552&_sort=d&view=c&_acct=C000009380&_version=1&_urlVersion=0&_userid=119230&md5=0b887abaf771251cdfd82b7d3ec4917a

http://fm.ehcc.kyoto-u.ac.jp/KMC.pdf
理論的な基礎付けは, K. A. Fichtorn and W. H. Weinberg, ”Theoretical foundations of synamical Monte Carlo sumulations”, J. Chem. Phys. 95 (1991) 1090-1096. にある。