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Indian Institute of Technology Madras

Foundations of Computational Materials Modelling

Indian Institute of Technology Madras and NPTEL via Swayam

This course may be unavailable.


This course provides the necessary foundations to (a) build computational samples of crystals (b) Introduce statistical mechanics and its connection to Molecular dynamics (c) Provide enough ground in Molecular dynamics using LAMMPSINTENDED AUDIENCE : All Engineering studentsPREREQUISITES :Basic Materials Science Course at the undergraduate level, MATLAB programming, familiarity with LINUX is preferred.INDUSTRY SUPPORT : None. This course will be useful for students pursuing research requiring molecular simulations of solids.


Week 1 : Introduction to Computational ModelingWeek 2 : Introduction to CrystalsWeek 3 : Symmetry in CrystalsWeek 4 : Plane GroupsWeek 5 : Space GroupsWeek 6 : Construction of 2D and 3D crystals in MATLABWeek 7 : Statistical MechanicsWeek 8 : Statistical MechanicsWeek 9 : Introduction to Molecular DynamicsWeek 10 : Molecular dynamics using LAMMPS – 1Week 11 : Molecular dynamics using LAMMPS -2Week 12 : Molecular dynamics using LAMMPS -3 and Closure

Thanks to the support from MathWorks, enrolled students have access to MATLAB for the duration of the course.

Taught by

Prof. Narasimhan Swaminathan



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