Dr Rustam Khaliullin
April 3, 2014
13.30 – 15.00
Beijing-1 Auditorium, China cluster (Skolkovo School of Management)

 

SEMINAR ABSTRACT:

Absolutely localized molecular orbitals (ALMOs) provide a natural and accurate description of the electronic structure of materials.

In this presentation, I will show that, with properly constructed mathematical and computational methods, ALMOs will not only enable atomistic simulations of materials on previously inaccessible time and length scales, but also provide unprecedented insight into electronic origins of some of their unique macroscopic properties. I will discuss exciting new frontiers opened by ALMO-based techniques for computational design of nanomaterials for clean renewable energy generation and storage.

 SPEAKER INTRODUCTION:

Rustam Z. Khaliullin is a Swiss National Science Foundation fellow at the University of Mainz, Germany. His research interests include developing novel approaches for computational modeling of materials on the nanoscale. He received his PhD from the University of California at Berkeley in 2007 working jointly with Prof. Martin Head-Gordon and Prof. Alexis T. Bell. He worked as a postdoctoral researcher with Prof. Michele Parrinello at the Swiss Federal Institute of Technology and with Juerg Hutter at the University of Zurich.