--- trunk/mattDisertation/Introduction.tex 2004/01/18 04:12:08 954 +++ trunk/mattDisertation/Introduction.tex 2004/01/18 05:26:10 955 @@ -40,10 +40,54 @@ work in fissionable material.\cite{metropolis:1949} Th The Monte Carlo method was developed by Metropolis and Ulam for their work in fissionable material.\cite{metropolis:1949} The method is so -named, because it heavily uses random numbers in the solution of the -problem. +named, because it heavily uses random numbers in its +solution.\cite{allen87:csl} The Monte Carlo method allows for the +solution of integrals through the stochastic sampling of the values +within the integral. In the simplest case, the evaluation of an +integral would follow a brute force method of +sampling.\cite{Frenkel1996} Consider the following single dimensional +integral: +\begin{equation} +I = f(x)dx +\label{eq:MCex1} +\end{equation} +The equation can be recast as: +\begin{equation} +I = (b-a) +\label{eq:MCex2} +\end{equation} +Where $$ is the unweighted average over the interval +$[a,b]$. The calculation of the integral could then be solved by +randomly choosing points along the interval $[a,b]$ and calculating +the value of $f(x)$ at each point. The accumulated average would then +approach $I$ in the limit where the number of trials is infintely +large. +However, in Statistical Mechanics, one is typically interested in +integrals of the form: +\begin{equation} + = \frac{A}{exp^{-\beta}} +\label{eq:mcEnsAvg} +\end{equation} +Where $r^N$ stands for the coordinates of all $N$ particles and $A$ is +some observable that is only dependent on position. $$ is the +ensemble average of $A$ as presented in +Sec.~\ref{introSec:statThermo}. Because $A$ is independent of +momentum, the momenta contribution of the integral can be factored +out, leaving the configurational integral. Application of the brute +force method to this system would yield highly inefficient +results. Due to the Boltzman weighting of this integral, most random +configurations will have a near zero contribution to the ensemble +average. This is where a importance sampling comes into +play.\cite{allen87:csl} +Importance Sampling is a method where one selects a distribution from +which the random configurations are chosen in order to more +efficiently calculate the integral.\cite{Frenkel1996} Consider again +Eq.~\ref{eq:MCex1} rewritten to be: + + + \subsection{\label{introSec:md}Molecular Dynamics Simulations} time averages