Toward First Principles Electronic Structure Simulations of Excited States and Strong Correlations in Nano- and Materials Science
SESSION: ACM Gordon Bell Finalist Presentation II
EVENT TYPE: ACM Gordon Bell Finalist
TIME: 2:30PM - 3:00PM
SESSION CHAIR: Thom H. Dunning, Jr.
AUTHOR(S):Anton Kozhevnikov, Adolfo G. Eguiluz, Thomas C. Schulthess
ABSTRACT: Methods based on the many-body Green's function are generally accepted as the path forward beyond Kohn-Sham based density functional theory, in order to compute from first principles electronic structure of materials with strong correlations and excited state properties in nano- and materials science. Here we present an efficient method to compute the screened Coulomb interaction W, the crucial and computationally most demanding ingredient in the GW method, within the framework of the all-electron Linearized Augmented Plane Wave method. We use the method to compute from first principles the frequency dependent screened Hubbard U parameter for La2CuO4, the canonical parent compound of several cuprate high-temperature superconductors. These results were computed at scale on the Cray XT5 at ORNL, sustaining 1.30 petaflop. We discuss the details of the algorithm and implementation that allowed us to reach high efficiency and minimal time to solution on today's petaflops supercomputers.
Thom H. Dunning, Jr. (Chair) - National Center for Supercomputing Applications
Anton Kozhevnikov - ETH Zürich
Adolfo G. Eguiluz - University of Tennessee, Knoxville