Course Details
Subject {L-T-P / C} : MM5422 : Molecular Modelling of Materials { 3-0-0 / 3}
Subject Nature : Theory
Coordinator : Prof. Natraj Yedla
Syllabus
Introduction: Computational materials science Methods in computational materials science, Molecular dynamics: introduction potentials Solutions for Newton’s equation of motion Initialization Integration equilibration Data production, MD exercises with LAMMPS, First-principle methods Schrodingers wave equation early first principles caculations, Density functional theory:Intrsuction Kohn-Sham approach Kohn-Sham equations exchange correlation functions Solving Kohn-Sham equations DFT extensions and limitations
Course Objectives
- To deveop an understanding on the concepts of computational material science.
- To learn the different computational methods.
- To learn how to analysze the data from the simulations.
- To solve problems using software packages.
Course Outcomes
To model materials at different length scales and predict the properties.
Essential Reading
- Lee, J. G,, Computational materials science: an introduction,, CRC press, 2016
- Yip, S., Handbook of materials modelling,, Springer Science & Business Media. USA, 2007
Supplementary Reading
- Ohno, K., Esfarjani, K., & Kawazoe, Y,, Computational materials science: from ab initio to Monte Carlo methods.,, Springer, 2018
- LeSar, R,, ntroduction to computational materials science: fundamentals to applications,, Cambridge University Press., 2013