Using Wavelets to Make an Adapted Basis Set

ORAL

Abstract

A wavelet transformation is a special type of filter usually reserved for image processing and other applications. We show that wavelets can be used to coarse grain a low-level calculation, such as density functional theory or Hartree-Fock, for use as a basis set in a high-level method, such as density matrix renormalization group or quantum Monte Carlo, in one dimension. The goal is to adapt a basis set to a given quantum chemical system using 2-3 basis functions per electron. We compare a variety of orthogonal wavelets such as coiflets, symlets, and daubechies wavelets as well as a new type of orthogonal wavelet with dilation factor three. Extending the method to three dimensions is also considered.

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Authors

  • Thomas Baker

    Department of Physics & Astronomy, Univeristy of California Irvine, 92697

  • Ethan Anderes

    UC Davis, Lawrence Berkeley National Lab - ALS, National Institute of Standards and Technology - NCNR, Univ of California - Davis, University of California, Davis, California State University, Long Beach, University of California, Irvine, University of California, Merced, UC Merced, U Central Florida, Paul Scherrer Institute, Paul Scherrer Institute in Switzerland, Hartnell Comm Coll, University of Michigan, University of Nevada, Reno, National Security Technologies LLC, Livermore, California, Humboldt State University, Stanford University, San Diego State Univ, Institute of Mathematical Problems of Biology, Eindhoven University of Technology, University Of Nevada Reno, Univ of Nevada - Reno, University of Chicago, Physics Department of the University of Nevada, Reno, NV, USA, Institute for Academic Initiatives, PPC and Graduate School of Engineering, Osaka University, Joint Institute for High Temperatures, PPC and Graduate School of Engineering, Osaka University, Institute for Academic Initiatives, Joint Institute for High Temperatures, National Institute of Standards and Technology, Gaithersburg, MD, Department of Physics, UC Davis, Department of Physics & Astronomy, Univeristy of California Irvine, 92697, Department of Chemistry and of Physics, Univeristy of California Irvine, 92697, Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel 76100, Einstein Centre for Local-Realistic Physics, Cal State Long Beach, University of nevada, Reno, Nicolaus Copernicus University, Torun, Poland, University of Maryland, CERN, Univ of California, Davis

  • Ethan Anderes

    UC Davis, Lawrence Berkeley National Lab - ALS, National Institute of Standards and Technology - NCNR, Univ of California - Davis, University of California, Davis, California State University, Long Beach, University of California, Irvine, University of California, Merced, UC Merced, U Central Florida, Paul Scherrer Institute, Paul Scherrer Institute in Switzerland, Hartnell Comm Coll, University of Michigan, University of Nevada, Reno, National Security Technologies LLC, Livermore, California, Humboldt State University, Stanford University, San Diego State Univ, Institute of Mathematical Problems of Biology, Eindhoven University of Technology, University Of Nevada Reno, Univ of Nevada - Reno, University of Chicago, Physics Department of the University of Nevada, Reno, NV, USA, Institute for Academic Initiatives, PPC and Graduate School of Engineering, Osaka University, Joint Institute for High Temperatures, PPC and Graduate School of Engineering, Osaka University, Institute for Academic Initiatives, Joint Institute for High Temperatures, National Institute of Standards and Technology, Gaithersburg, MD, Department of Physics, UC Davis, Department of Physics & Astronomy, Univeristy of California Irvine, 92697, Department of Chemistry and of Physics, Univeristy of California Irvine, 92697, Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel 76100, Einstein Centre for Local-Realistic Physics, Cal State Long Beach, University of nevada, Reno, Nicolaus Copernicus University, Torun, Poland, University of Maryland, CERN, Univ of California, Davis

  • Ethan Anderes

    UC Davis, Lawrence Berkeley National Lab - ALS, National Institute of Standards and Technology - NCNR, Univ of California - Davis, University of California, Davis, California State University, Long Beach, University of California, Irvine, University of California, Merced, UC Merced, U Central Florida, Paul Scherrer Institute, Paul Scherrer Institute in Switzerland, Hartnell Comm Coll, University of Michigan, University of Nevada, Reno, National Security Technologies LLC, Livermore, California, Humboldt State University, Stanford University, San Diego State Univ, Institute of Mathematical Problems of Biology, Eindhoven University of Technology, University Of Nevada Reno, Univ of Nevada - Reno, University of Chicago, Physics Department of the University of Nevada, Reno, NV, USA, Institute for Academic Initiatives, PPC and Graduate School of Engineering, Osaka University, Joint Institute for High Temperatures, PPC and Graduate School of Engineering, Osaka University, Institute for Academic Initiatives, Joint Institute for High Temperatures, National Institute of Standards and Technology, Gaithersburg, MD, Department of Physics, UC Davis, Department of Physics & Astronomy, Univeristy of California Irvine, 92697, Department of Chemistry and of Physics, Univeristy of California Irvine, 92697, Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel 76100, Einstein Centre for Local-Realistic Physics, Cal State Long Beach, University of nevada, Reno, Nicolaus Copernicus University, Torun, Poland, University of Maryland, CERN, Univ of California, Davis

  • Ethan Anderes

    UC Davis, Lawrence Berkeley National Lab - ALS, National Institute of Standards and Technology - NCNR, Univ of California - Davis, University of California, Davis, California State University, Long Beach, University of California, Irvine, University of California, Merced, UC Merced, U Central Florida, Paul Scherrer Institute, Paul Scherrer Institute in Switzerland, Hartnell Comm Coll, University of Michigan, University of Nevada, Reno, National Security Technologies LLC, Livermore, California, Humboldt State University, Stanford University, San Diego State Univ, Institute of Mathematical Problems of Biology, Eindhoven University of Technology, University Of Nevada Reno, Univ of Nevada - Reno, University of Chicago, Physics Department of the University of Nevada, Reno, NV, USA, Institute for Academic Initiatives, PPC and Graduate School of Engineering, Osaka University, Joint Institute for High Temperatures, PPC and Graduate School of Engineering, Osaka University, Institute for Academic Initiatives, Joint Institute for High Temperatures, National Institute of Standards and Technology, Gaithersburg, MD, Department of Physics, UC Davis, Department of Physics & Astronomy, Univeristy of California Irvine, 92697, Department of Chemistry and of Physics, Univeristy of California Irvine, 92697, Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel 76100, Einstein Centre for Local-Realistic Physics, Cal State Long Beach, University of nevada, Reno, Nicolaus Copernicus University, Torun, Poland, University of Maryland, CERN, Univ of California, Davis