Course

Unit I

Fundamentals of condensed matter computation (15 lectures)

Interatomic potentials or force fields, structure chemistry and properties relations, first-principle based density functional atomic simulations methods, pseudopotentials, total energy functional and its derivatives, boundary conditions for molecules, clusters and extended systems, Ewald simulation using classical potentials. 

Unit II

Properties and simulations (15 lectures)

Vibrational principles, methods of optimization for linear problem and nonlinear problems. Errors and accuracy of quantitative predictions: thermodynamics ensembles, Monte Carlo sampling, molecular dynamics simulation. Free energy and phase transitions. Fluctuations, Susceptibilities and transport properties. Couse-graining approaches and mesoscale models.

Unit III

Hands on Computational training (7 sessions)

This course offers a project involving simulations for physical or chemical properties of a material of student’s choice (for 1 credit). Introduction to multi-physics software such as Matlab, Comsol…etc.

Pre-requisites: Basic math, physics and chemistry

Total number of classes: 30 + 7 Lab sessions

Course Outcomes:

• Introduced to fundaments of computation relevant for condensed matter physics.
• Understanding first principles calculations of materials.
• Introduced to simulations using Monte Carlo and molecular dynamics.
• Practical hands on training in computational tools for physical and chemical property calculation of materials.

1. Electronic structure: Basic Theory and Practical Methods, by Richard Martin Cambridge University Press (2004).
2. Computer Simulations of Liquids by M.P. Allen and D. J. Tildesley, Oxford Scholarship (2017).
3. electronicstructure.org
4. Understanding Molecular Simulations by D. Frenkel and B. Smit, Academic Press (2002)