Starts 30 Jun 2014
Ends 12 Jul 2014
Central European Time
Pune - India
The Abdus Salam International Centre for Theoretical Physics, jointly with the Indian Institute of  Science Education and Research (IISER) Pune is organizing a Summer School on Materials  Simulations Theory And Numerics to be held in Pune, India from 30 June to 12 July 2014.
In the proposed school we plan to cover ground state density functional theory (OFT) as well as  advanced techniques. OFT 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 OFT and Kohn-Sham equations 
 Structural optimization 
 Hybrid functionals 
 Spin polarization including non-collinear magnetism and spin-orbit interactions 
 Ab initio molecular dynamics 

The second week of the school will be restricted to participants with considerable prior experience with OFT calculations, and will cover the following topics: 
 Density functional perturbation (DFPT) theory 
 Time dependent OFT 
 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 


Prasenjit Ghosh (IISER Pune, India), Shobhana Narasimhan (JNCASR, Bangalore, India), Stefano de Gironcoli (SISSA, Trieste, Italy), Ralph Gebauer (ICTP, Trieste, Italy). Local Organizer in India: Mukul Kabir (IISER Pune, India)