Probing the Structure of Density Functional Theory with Density Matrix Renormalization Group

ORAL

Abstract

Density Functional Theory (DFT) is a mathematically exact method for solving quantum system efficiently but that requires approximations. Making these approximations may exclude features seen in experiment or provide inadequate estimates. We may use Density Matrix Renormalization Group (DMRG) in one dimension to find exact DFT quantities [1,2] as a benchmark to test new functionals and to explore computational proof of principles [3,4]. [1] E.M. Stoudenmire, et.~al., {\it Phys.~Rev.~Lett.} {\bf 109}, 056402 (2012) [2] Thomas E.~Baker, et.~al., {\it Phys.~Rev.~B} {\bf 91}, 235141 (2015) [3] Lucas O. Wagner, et.~al., {\it Phys.~Rev.~Lett.} {\bf 111}, 093003 (2013) [4] Lucas O. Wagner, et.~al., {\it Phys.~Rev.~B} {\bf 90}, 045109 (2014)

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Authors

  • Thomas E. Baker

    Department of Physics & Astronomy, University of California, Irvine 92617

  • Chi-Yu Hu

    University of California - Berkeley, National Institute for Materials Science, Caifornia State University, Long Beach, University of Michigan, Stockholm University, California State University, Long Beach, Utrecht University, Carl von Ossietzky University of Oldenburg, Germany, Hartnell Community College, Department of Physics, Stockholm University, GRAPPA, University of Amsterdam, Paul Scherrer Institute, Switzerland, California State University, Fresno, California State University Long Beach, Cal State Univ- Long Beach, University of Nevada, Reno, University of Rogensberg, Germany, Tribhuvan University, Nepal, University of Victoria and Perimeter Institute for Theoretical Physics, Institute of Physics, Jagiellonian University, Helmholtz Institute Mainz, Johannes Gutenberg University, Physics Department of the University of Nevada, Reno, Universita del Sannio, Cal Tech, California State University, Los Angeles, Univ of California - San Diego, UC Berkeley, Lawrence Livermore National Laboratory, Department of Physics & Astronomy, University of California, Irvine 92617, Department of Chemistry and of Physics & Astronomy, University of California, Irvine 92617, SLAC National Laboratory, Humboldt State University, Physics Department, University of Nevada, Reno, Univ of California - Merced

  • Chi-Yu Hu

    University of California - Berkeley, National Institute for Materials Science, Caifornia State University, Long Beach, University of Michigan, Stockholm University, California State University, Long Beach, Utrecht University, Carl von Ossietzky University of Oldenburg, Germany, Hartnell Community College, Department of Physics, Stockholm University, GRAPPA, University of Amsterdam, Paul Scherrer Institute, Switzerland, California State University, Fresno, California State University Long Beach, Cal State Univ- Long Beach, University of Nevada, Reno, University of Rogensberg, Germany, Tribhuvan University, Nepal, University of Victoria and Perimeter Institute for Theoretical Physics, Institute of Physics, Jagiellonian University, Helmholtz Institute Mainz, Johannes Gutenberg University, Physics Department of the University of Nevada, Reno, Universita del Sannio, Cal Tech, California State University, Los Angeles, Univ of California - San Diego, UC Berkeley, Lawrence Livermore National Laboratory, Department of Physics & Astronomy, University of California, Irvine 92617, Department of Chemistry and of Physics & Astronomy, University of California, Irvine 92617, SLAC National Laboratory, Humboldt State University, Physics Department, University of Nevada, Reno, Univ of California - Merced

  • Chi-Yu Hu

    University of California - Berkeley, National Institute for Materials Science, Caifornia State University, Long Beach, University of Michigan, Stockholm University, California State University, Long Beach, Utrecht University, Carl von Ossietzky University of Oldenburg, Germany, Hartnell Community College, Department of Physics, Stockholm University, GRAPPA, University of Amsterdam, Paul Scherrer Institute, Switzerland, California State University, Fresno, California State University Long Beach, Cal State Univ- Long Beach, University of Nevada, Reno, University of Rogensberg, Germany, Tribhuvan University, Nepal, University of Victoria and Perimeter Institute for Theoretical Physics, Institute of Physics, Jagiellonian University, Helmholtz Institute Mainz, Johannes Gutenberg University, Physics Department of the University of Nevada, Reno, Universita del Sannio, Cal Tech, California State University, Los Angeles, Univ of California - San Diego, UC Berkeley, Lawrence Livermore National Laboratory, Department of Physics & Astronomy, University of California, Irvine 92617, Department of Chemistry and of Physics & Astronomy, University of California, Irvine 92617, SLAC National Laboratory, Humboldt State University, Physics Department, University of Nevada, Reno, Univ of California - Merced