Talk:Kinetic Monte Carlo

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Am I wrong in thinking that it actually makes sense to update the simulation clock BEFORE the move? I understand why people are used to clocks being incrimented after a configuration change, but in this case I think it makes the algorithm more confusing. The way it is currently laid out, an event table has to be generated twice, even though the first table is really the same table that would have been generated at the end of the previous loop.

To me it sounds like this would be a better way of putting it:

1. determine possible events, and corresponding rates

2. draw random number from the distribution

3. draw random number from a uniform distribution, compare with rate table to decided what happens

4. carry out event

5. repeat

That way there is only ever one rate table.

Also, on a different note, could someone please explain why there needs to two random numbers generated? This is not clear from the article, and I think it should be addressed.

Itamblyn 00:24, 15 April 2007 (UTC)

Yeah, certainly it is not intended that the event list be updated more than necessary. The way that is written I intended to mean that "forming a list" and changing the rates is distinct operations, but in practice that most likely is not the case. I'll change the algorithm to point to 2.

About the order: it is the usual convention in most sources that the time is updated after the change is made, so it is best to keep it that way.

Since the time step updating is not correlated with which event is choses, it is physically more reasonable to use different random numbers.

Knordlun (talk) 16:25, 6 January 2008 (UTC)