MAterials Simulations Theory And Numerics Summer School

Aim And Focus

The aim of the school is to introduce graduate students and young researchers, primarily from the South Asian region (but also from elsewhere), to basic concepts as well as new developments in the field of computational materials theory, with the emphasis being on density-functional theory based methods.

Density functional theory (DFT) has become an important tool in the area of materials research, to understand properties of materials, to complement/understand experimental results, and design new materials.

The school is divided into two weeks. The first week is intended for all participants and will cover the following topics:

  • Basics of ground state DFT and Kohn-Sham equations
  • Pseudopotentials
  • Structural optimization
  • Hybrid functionals
  • Spin polarization including non-collinear magnetism and spin-orbit interactions
  • DFT+U
  • Ab initio molecular dynamics

The second week of the school will be restricted to participants with considerable prior experience with DFT calculations, and will cover the following topics:

  • Density functional perturbation (DFPT) theory
  • Time dependent DFT
  • GW approximation
  • Berry phase and modern theory of polarization
  • Computational Infrared and Raman Spectroscopy
  • Efficient use of HPC and Parallelization
  • The morning sessions of the school will consist of lectures on the basic principles and methodologies followed by research talks (covering experimental and theoretical aspects) showing their applications. The afternoon sessions will consist of hands-on tutorials where the participants will do simple calculations using the Quantum ESPRESSO distribution.