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  • 10:09 PM, Saturday, 25 Jan 2020

Course Postgraduate
Semester Electives
Subject Code CHM863
Subject Title Computational Materials Science


Introduction to computational modeling and simulation for Materials Science. Molecular mechanics, Density functional theory (DFT), Molecular dynamics (MD), Monte Carlo (MC) methods, introduction to quantum MC methods, analysis exercises using softwares, Materials genomics, High through-put combinatorial algorithms for materials design.

Text Books

1. Richard LeSar, Introduction to Computational Materials Science: Fundamentals to Applications, Cambridge University Press, 2013.

2. June Gunn Lee, Computational Materials Science: An Introduction, CRC Press, 2012.


1. Kaoru Ohno, KeivanEsfarjani, Yoshiyuki Kawazoe, Computational Materials Science: From Ab Initio to Monte Carlo Methods, 2nd Ed., Springer, 2018.

2. I.N. Levine, Quantum Chemistry, 6th ed., Prentice Hall, 2009.

3. J.A. Dantzig, C.L. Tucker, Modeling in Materials Processing, 1sted., Cambridge University Press, 2001

4. Guillermo Bozzolo, Ronald D. Noebe, Phillip B. Abel (Editors), Applied Computational Materials Modeling: Theory, Simulation and Experiment, Springer, 2007.

5. A.R. Leach, Molecular modeling: Principles and Applications, 2nd ed., Pearson-Prentice Hall, 2001.