SC is the International Conference for
 High Performnance Computing, Networking, Storage and Analysis

SCHEDULE: NOV 13-19, 2010

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

ROOM:394

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.

Chair/Author Details:

Thom H. Dunning, Jr. (Chair) - National Center for Supercomputing Applications

Anton Kozhevnikov - ETH Zürich

Adolfo G. Eguiluz - University of Tennessee, Knoxville

Thomas C. Schulthess - ETH Zürich

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The full paper can be found in the ACM Digital Library and IEEE Computer Society

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