DFT calculations with the exact functional

COFFEE_KLATCH · Invited

Abstract

I will discuss several works in which we calculate the exact exchange-correlation functional of density functional theory, mostly using the density-matrix renormalization group method invented by Steve White, our collaborator. We demonstrate that a Mott-Hubard insulator is a band metal [1]. We also perform Kohn-Sham DFT calculations with the exact functional and prove that a simple algoritm always converges [2]. But we find convergence becomes harder as correlations get stronger. An example from transport through molecular wires may also be discussed [3].\\[4pt] [1] Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke, Steven R. White, Phys. Rev. Lett. 111, 093003 (2013).\\[0pt] [2] E.M. Stoudenmire, Lucas O. Wagner, Steven R. White, Kieron Burke, Phys. Rev. Lett. 109, 056402 (2012).\\[0pt] [3] J.P. Bergfield, Z.-F. Liu, Kieron Burke, C.A. Stafford, Phys. Rev. Lett. 108, 066801 (2012)

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Authors

  • Kieron Burke

    Department of Chemistry, University of California, Irvine, Department of Chemistry, University of California, Irvine, CA 92697, University of California - Irvine, Department of Chemistry, University of California, Irvine, California 92697 USA, Department of Chemistry, University of California Irvine, Department of Physics and of Chemistry, University of California, Irvine, California 92697 USA