Making materials prediction faster: Choosing integration grids to leverage symmetry

ORAL

Abstract

In material science, calculations often use complex integrals. These integrals can be expensive and time consuming because the function being integrated is difficult to model. The function does however have symmetry points that can reduce the total number of points needed to perform the integral. It follows that the more symmetries a grid shares with the original function, the easier the integral becomes. We have developed a method to exhaustively enumerate the symmetry preserving grids related to the parent function. This method allows for the generation of a new grid for each parent function that preserves the symmetry of the parent function.

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Authors

  • Parker Hamilton

    Brigham Young Univ - Provo

  • Colin Roberts

    High Precision Devices, Boulder, CO, Raytheon, Tucson, AZ, Seagate Technology, Minneapolis, MN, Ball Aerospace (retired), Bloomfield, CO, New Mexico State University, Brigham Young University, Colorado State University, Heinrich-Heine-Universitat Dusseldorf, National Security Technologies, Universidad de Buenos Aires, Colorado State Univ, Colorado College, Utah State University, Advisor, Material Physics Group, Utah State University, Box Elder Innovations, LLC, JILA and Department of Physics, CU Boulder, JILA and Department of Mathematics, CU Boulder, Colorado State University, Fort Collins, Colorado 80523, USA, JILA, NIST and the University of Colorado, Boulder, NIST, University of Colorado / NIST, University of Colorado/JILA, Colorado Sch of Mines, Colorado School of Mines, Southwestern Indian Polytechnic Institute, UC-Berkeley, Colorado State University, Fort Collins, CO, Wroclaw University of Science and Technology, Wroclaw, Poland, JILA, University of Colorado and NIST, Harvard University and Harvard-MIT Center for Ultracold Atoms, Univ of Colorado - Boulder, USAFA, Univ of Denver, Boyce Research Initiatives and Educational Foundation, Brilliant Sky Observatory, San Diego Mesa College, Utah Valley University, University of Colorado Boulder, Brigham Young Univ - Provo, Oak Ridge National Laboratory, University of Sherbrooke, NIST Boulder, Universidad Complutense de Madrid, Electrical and Computer Engineering Department, Colorado State University, Fort Collins, Co 80525, Lawrence Livermore National Lab. (United States), Physics Department, Colorado State University, Fort Collins, Co 80525, JILA, Department of Physics, University of Colorado Boulder, Los Alamos National Laboratory, University of Alabama, University of Wyoming, University of Guelph, University of Guelph, Canadian Light source

  • Colin Roberts

    High Precision Devices, Boulder, CO, Raytheon, Tucson, AZ, Seagate Technology, Minneapolis, MN, Ball Aerospace (retired), Bloomfield, CO, New Mexico State University, Brigham Young University, Colorado State University, Heinrich-Heine-Universitat Dusseldorf, National Security Technologies, Universidad de Buenos Aires, Colorado State Univ, Colorado College, Utah State University, Advisor, Material Physics Group, Utah State University, Box Elder Innovations, LLC, JILA and Department of Physics, CU Boulder, JILA and Department of Mathematics, CU Boulder, Colorado State University, Fort Collins, Colorado 80523, USA, JILA, NIST and the University of Colorado, Boulder, NIST, University of Colorado / NIST, University of Colorado/JILA, Colorado Sch of Mines, Colorado School of Mines, Southwestern Indian Polytechnic Institute, UC-Berkeley, Colorado State University, Fort Collins, CO, Wroclaw University of Science and Technology, Wroclaw, Poland, JILA, University of Colorado and NIST, Harvard University and Harvard-MIT Center for Ultracold Atoms, Univ of Colorado - Boulder, USAFA, Univ of Denver, Boyce Research Initiatives and Educational Foundation, Brilliant Sky Observatory, San Diego Mesa College, Utah Valley University, University of Colorado Boulder, Brigham Young Univ - Provo, Oak Ridge National Laboratory, University of Sherbrooke, NIST Boulder, Universidad Complutense de Madrid, Electrical and Computer Engineering Department, Colorado State University, Fort Collins, Co 80525, Lawrence Livermore National Lab. (United States), Physics Department, Colorado State University, Fort Collins, Co 80525, JILA, Department of Physics, University of Colorado Boulder, Los Alamos National Laboratory, University of Alabama, University of Wyoming, University of Guelph, University of Guelph, Canadian Light source

  • Colin Roberts

    High Precision Devices, Boulder, CO, Raytheon, Tucson, AZ, Seagate Technology, Minneapolis, MN, Ball Aerospace (retired), Bloomfield, CO, New Mexico State University, Brigham Young University, Colorado State University, Heinrich-Heine-Universitat Dusseldorf, National Security Technologies, Universidad de Buenos Aires, Colorado State Univ, Colorado College, Utah State University, Advisor, Material Physics Group, Utah State University, Box Elder Innovations, LLC, JILA and Department of Physics, CU Boulder, JILA and Department of Mathematics, CU Boulder, Colorado State University, Fort Collins, Colorado 80523, USA, JILA, NIST and the University of Colorado, Boulder, NIST, University of Colorado / NIST, University of Colorado/JILA, Colorado Sch of Mines, Colorado School of Mines, Southwestern Indian Polytechnic Institute, UC-Berkeley, Colorado State University, Fort Collins, CO, Wroclaw University of Science and Technology, Wroclaw, Poland, JILA, University of Colorado and NIST, Harvard University and Harvard-MIT Center for Ultracold Atoms, Univ of Colorado - Boulder, USAFA, Univ of Denver, Boyce Research Initiatives and Educational Foundation, Brilliant Sky Observatory, San Diego Mesa College, Utah Valley University, University of Colorado Boulder, Brigham Young Univ - Provo, Oak Ridge National Laboratory, University of Sherbrooke, NIST Boulder, Universidad Complutense de Madrid, Electrical and Computer Engineering Department, Colorado State University, Fort Collins, Co 80525, Lawrence Livermore National Lab. (United States), Physics Department, Colorado State University, Fort Collins, Co 80525, JILA, Department of Physics, University of Colorado Boulder, Los Alamos National Laboratory, University of Alabama, University of Wyoming, University of Guelph, University of Guelph, Canadian Light source