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)

*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award #DE-SC008696. T.E.B. gratefully acknowledges the Pat Beckman Memorial Scholarship from the Orange County Chapter of the ARCS Foundation.

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Authors

  • Thomas E. Baker

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

  • Li Li

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

  • Kieron Burke

    • Department of Chemistry and of Physics & Astronomy, University of California, Irvine 92617

  • Steven R. White

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