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Monte Carlo Simulation Methods Lecture Notes

Monte Carlo Simulation Methods Lecture Notes

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03/18/2014

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1
MONTE CARLO SIMULATION METHODS
Monte Carlo simulation employs random sampling. That is configurations are generated by making random changes in positions of the atoms / molecules. The orientations andconformations are also changed randomly when required.Monte Carlo simulations use a technique called ‘
importance sampling’.Importance sampling
generates low energy configurations and hence the properties can be calculated accurately.
Calculating properties
Properties are calculated by integration.For example, the average potential energy can be determined by evaluating the followingintegral:<V(
r
 N
)> = ∫ d
r
 N
V(
r
 N
)ρ(
r
 N
) -------------------- (1)ρ(
r
 N
) is the probability of getting the configuration
r
 N
.ρ(
r
 N
) = exp(-V(
r
 N
) / k 
B
T) / Z ----------------------- (2)where ‘Z’ is the configurational integralZ
 NVT
= ∫d
r
 N
exp(-V(
r
 N
) / k 
B
T) ----------------------- (3)These integrals cannot be evaluated analytically. Hence, numerical methods are used to evaluatethese integrals, for e.g, by using trapezium rules.The area under the curve is approximated as the sum of the areas under the trapeziums.The trapezium rule is a way of estimating the area under a curve. We know that the area under acurveis given byintegration,so the trapezium rule gives a method of estimating integrals. This is useful when we come across integrals that we don't know how to evaluate.The trapezium rule works by splitting the area under a curve into a number of trapeziums, whichwe know the area of.If we want to find the area under a curve between the points x
0
and x
n
, we divide this interval upinto smaller intervals, each of which has length h (see diagram above).Then we find that:
 
2
where y
0
= f(x
0
) and y
1
= f(x
1
) etcIf the original interval was split up into n smaller intervals, then h is given by: h = (x
n
- x
0
)/n
 
 
3
Random method
This is an alternative method.
We start the familiar example of finding the area of a circle. Figure 1 below showsa circle with radius inscribed within a square. The area of the circleis , and the area of the square is . The ratio of the area of the circle to the area of the square is
Figure 1.
 If we could compute ratio, then we could multiple it by four to obtain the value . One particularly simple way to do this is to pick lattice points in the square and count how many of them lie inside the circle, see Figure 2. Suppose for example that the pointsare selected, then there are
812
points inside the circle and
212

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