Ab-initio Electronic Structure Theory for Solids in the 21st Century

652. WE-Heraeus-Seminar

Bericht

30 Oct - 03 Nov 2017

Where:

Physikzentrum Bad Honnef

Scientific organizers:

Prof. Roser Valenti, U Frankfurt/M. • Prof. Lilia Boeri, TU Graz/AT • Dr. I. Mazin, Naval Research Laboratory, Washington/USA • Prof. Tanusri Saha-Dasgupta, Kalkutta/IND

Ab initio electronic structure methods based on the Landau-Fermi liquid theory and Kohn-Sham density functional theory have played an increasingly important role in unveiling the microscopic nature of fundamental properties in solid state physics. Some of the most exciting new physical phenomena discovered in the 21st century, such as unconventional superconductivity in Fe pnictides and chalcogenides, topological insulators, spin-orbit driven excitations (iridates, RuCl3) or room-temperature superconductivity in hydrides under high pressure, have been elucidated or even predicted by first-principles calculations. The rapid development of computer power and the combination of ab initio-based methods with other state-of-the-art techniques including many-body methods, optimization theory, or machine learning algorithms have contributed to some of these discoveries.

The aim of the workshop is to present the most recent developments and the open challenges in ab initio electronic structure theory with a particular focus on methods that can guide or drive new material discovery and selected applications.