Course

Module-1

Introduction : Computational simulation, need for discrete computation.
Classical Mechanics: Mechanics of Particles, D’Alembert’s principle and Lagrange’s equation, variational principles, Hamilton’s principle, conservation theorems and symmetry properties, central force problems, virial theorem.

Module-2

Statistical Mechanics: Review of probability and statistics, quantum states of a system, equations of state, canonical and micro canonical ensemble, partition function, energy levels for molecules, equi partition theorem, minimizing the free energy, partition function for identical particles, Maxwell distribution of molecular speeds.

Module-3

Molecular dynamics : basic machinery, running, measuring, and analyzing, inter atomic potentials, LAMMPS, Examples.
Introduction to Multiscale methods and applications. Introduction to Data driven modeling and scientific computation.

• CO1 : To gain knowledge on fundamental topics like classical mechanics and statistical mechanics.
• CO2 : Have exposure about atomistic simulation techniques and its applications.
• CO3: Develop molecular dynamics simulations for a given application using LAMMPS
• CO4 : Have exposure about multi scale simulation methods.
• CO5 : Apply data driven science techniques for analysis and design.

• Bird, G. A., Molecular Gas Dynamics and the Direct Simulation of Gas Flows, Oxford Science Publications, 1994.
• Goldstein, H.,Poole, C., and Safko, J., Classical Mechanics,3^rd, Pearson Education,2006.
• Bowley,R., and Sanches, M., Introductory Statistical Mechanics, 2^nd, Oxford Science Publications,2007.
• Ercolessi, F.,A Molecular Dynamics Primer, Notes of Spring College in Computational Physics, ICTP, Trieste, June1997.
• Liu,Wing Kam, Karpov, E.G.,and Park, H.S., Nano mechanics and Materials, John Wiley & Sons, 2006.
• Robert, K., Ian,H., Mark,G., Nano scale Science and Technology, John Wiley & Sons,2005.
• Groot, R. D., and Warren, P. B., Dissipative particle dynamics : Bridging the Gap between Atomistic and Mesoscopic Simulation, J. Chem. Phys, 107, 4423 (1997).