Accelerating Materials Discovery through Bezier Interpolation of the Electronic Band Structure

ORAL

Abstract

To discover the materials that will shape the world of tomorrow, we need to make the materials calculations of today faster. Integrating the electronic band structure is one of the most important parts of these materials calculations. Unfortunately, it is also the slowest part of these materials calculations. We show that interpolating the electronic band structure using Bezier surfaces speeds up this band structure integral, without sacrificing accuracy. We also explore further speedup by using an adaptive mesh refinement in those integration regions which contain the Fermi surface.

–

Authors

  • Nathan Foulk

    Brigham Young University

  • John Spence

    Brigham Young University, Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, Department of Scientific Research, The Metropolitan Museum of Art, New York, NY 10028, Century Darkroom, Toronto, ON M4M 2S1, Canada, Colorado State University, University of Waterloo, Southern Connecticut State University, Clemson University, Oak Ridge National Laboratory, University of Bordeaux, BYU REU Program, New Mexico State University, Arizona State University, Biodesign Institute, Center for Applied Structural Discovery, University of Utah, University of Hawaii, Johns Hopkins University, Embry-Riddle Aeronautical University, Arizona State University, Utah State University, Department of Physics, United States Air Force Academy, Department of Chemistry, Case Western Reserve University, Air Force Research Laboratory, Wright-Patterson Air Force Base, United States Air Force Academy, Lousiana State University, Brigham Young University - Provo, The University of New Mexico, Department of Physics and Astronomy, Brigham Young University, SLAC National Accelerator Laboratory, Department of Chemistry, Brigham Young University, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Center for Memory and Recording research, UCSD, Advanced Photon Source, Argonne National Laboratory, University of New Mexico, Los Alamos National Laboratory, University of Chicago

  • John Spence

    Brigham Young University, Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, Department of Scientific Research, The Metropolitan Museum of Art, New York, NY 10028, Century Darkroom, Toronto, ON M4M 2S1, Canada, Colorado State University, University of Waterloo, Southern Connecticut State University, Clemson University, Oak Ridge National Laboratory, University of Bordeaux, BYU REU Program, New Mexico State University, Arizona State University, Biodesign Institute, Center for Applied Structural Discovery, University of Utah, University of Hawaii, Johns Hopkins University, Embry-Riddle Aeronautical University, Arizona State University, Utah State University, Department of Physics, United States Air Force Academy, Department of Chemistry, Case Western Reserve University, Air Force Research Laboratory, Wright-Patterson Air Force Base, United States Air Force Academy, Lousiana State University, Brigham Young University - Provo, The University of New Mexico, Department of Physics and Astronomy, Brigham Young University, SLAC National Accelerator Laboratory, Department of Chemistry, Brigham Young University, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, USA, Center for Memory and Recording research, UCSD, Advanced Photon Source, Argonne National Laboratory, University of New Mexico, Los Alamos National Laboratory, University of Chicago