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Basics of Monte Carlo Simulation

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24 views

Basics of Monte Carlo Simulation

Uploaded by

sherlie verghese
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Molecular Simulation

Book Reference:

1. I acknowledge Donald A. McQuarrie for a wonderful


book on Statistical Mechanics

2. Understanding Molecular Simulation by Berend Smit


and Daan Frenkel

3. Computer Simulation of Liquids by D. J. Tildesley and


M.P. Allen
Note: Readers can suggest any error or mistake in this ppt file.
Topics from the Syllabus
 Introduction to Molecular Simulation

 Insight on Statistical Mechanics

 Some keywords to know

 Basics of Molecular Dynamics Simulation

 Algorithm and coding behind the Molecular Dynamics simulation

 Different approaches and efficient technique to develop the algorithm to save


the computational time.

 A case study

1
Monte Carlo Simulation
It is a stochastic technique, which is based on the random number.

It can be applied in diverse area and subject

Let’s try to apply Monte Carlo Technique to


compute value of “Pi”

Most important: You will need a true random


number generator
Monte Carlo Simulation
Let’s start our discussion that how we will
implement Monte Carlo to fulfill our purpose to
simulate atom and molecules???

Canonical Ensemble: (NVT)

ʌ is the thermal de Broglie wavelength.

From the partition function, probability of finding rN configuration can be given by


Monte Carlo Simulation
Flow diagram on working of Monte Carlo Simulation for N-system of particles

Compute the
energy of the
Select a random system.
particle.
Give this a random
displacement

If move is rejected,
keep the old Move will be
position accepted with a
probability
Monte Carlo Simulation
Similarly, you can work on

Microcanonical Monte Carlo


Isobaric-Isothermal ensemble
Grand Canonical Ensemble
Gibbs Ensemble

First of all we will discuss various Moves in the Monte Carlo


techniques
Monte Carlo Simulations

 Monte Carlo Moves

U 2 – U1
U1
U2

Insertion Move
Theory and Computational Details

Translation Move Deletion Move

= − +

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