High Performance Electronic Structure Engineering: Large Scale GW Calculations

Event Sponsor: 
Argonne Leadership Computing Facility Seminar
Start Date: 
Aug 7 2015 - 10:00am
Building 240/Room 1406-1407
Argonne National Laboratory
Marco Govoni
Speaker(s) Title: 
Argonne National Laboratory - MSD
Christopher Knight

We discuss the efficiency of a recently proposed method for the calculation of energy levels in condensed and finite systems with density functional theory and many-body perturbation theory at the GW level. We present applications of this technique to the calculation of electronic properties of systems with thousands of electrons, including semiconductor nanoparticles, solid/liquid interfaces and defective materials. In addition we discuss the parallel performance and scalability on high performance architectures, in particular MIRA at ANL, of the newly developed code WEST (http://www.west-code.org).
M. Govoni and G. Galli, J. Chem. Theory Comput. 11, 2680-2696 (2015) (http://pubs.acs.org/doi/abs/10.1021/ct500958p).