International workshop and conference on

Evolution of Electronic Structure Theory and Experimental Realization

Jointly organized by SRMIST KTR (India), IIT Madras (India) and Uppsala University (Sweden)

December 14 – 18 , 2020 in webinar mode



During the last few decades, a large number of efficient computational techniques and algorithms have been developed for calculating the electronic structure of molecules, solids, surfaces, and clusters. These methods span from very accurate quantum chemistry techniques applied to small molecules up to tight-binding semi-empirical schemes, which make it possible to simulate systems composed of several thousand atoms. The development of density functional theory (DFT) plays a key role in opening a new avenue in materials science research i.e., the combined joint effort of DFT-based calculations with experiments to understand the research problem in more depth. Moreover, due to the advancement of modern supercomputing capabilities, electronic structure methods are not only successful in explaining experimental findings but also predicting materials with new functionalities.

On the other hand, experiential characterization techniques can directly be mapped to the DFT results. For Example, angle-resolved photoemission spectroscopy (ARPES) or inverse photoemissionspectroscopy is used to get information about electronic structure. Quantum oscillation experiments can provide valuable information about the Fermi surface. Optical absorption experiments can be used to determine the bandgap of materials. Similarly, SQUID measurements are used to study the magnetic properties of the material, which can be compared with, spin polarized DFT calculations.

The objective of the proposed international workshop is to introduce the electronic structure methods, its experimental realization, and relevant applications to the early career researcher community in one to one footing, mainly to Ph.D. students and postdocs.


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