One-dimensional mimicking of electronic structure: The case for exponentials

Thomas E. Baker, E. Miles Stoudenmire, Lucas O. Wagner, Kieron Burke, and Steven R. White
Phys. Rev. B 91, 235141 – Published 24 June 2015; Erratum Phys. Rev. B 93, 119912 (2016)
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Abstract

An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential greatly diminishes the computational time needed for calculating highly accurate quantities with the density matrix renormalization group. This is due to the use of a small matrix product operator and to exponentially vanishing tails. Furthermore, its more rapid decay closely mimics the screened Coulomb interaction in three dimensions. Choosing parameters to best match earlier calculations, we report results for the one-dimensional hydrogen atom, uniform gas, and small atoms and molecules both exactly and in the local density approximation.

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  • Received 22 April 2015
  • Revised 2 June 2015

DOI:https://doi.org/10.1103/PhysRevB.91.235141

©2015 American Physical Society

Erratum

Erratum: One-dimensional mimicking of electronic structure: The case for exponentials [Phys. Rev. B 91, 235141 (2015)]

Thomas E. Baker, E. Miles Stoudenmire, Lucas O. Wagner, Kieron Burke, and Steven R. White
Phys. Rev. B 93, 119912 (2016)

Authors & Affiliations

Thomas E. Baker1, E. Miles Stoudenmire2, Lucas O. Wagner3, Kieron Burke1,4, and Steven R. White1

  • 1Department of Physics & Astronomy, University of California, Irvine, California 92697, USA
  • 2Perimeter Institute for Theoretical Physics, Waterloo, Ontario, N2L 2Y5 Canada
  • 3Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, NL-1081HV Amsterdam, The Netherlands
  • 4Department of Chemistry, University of California, Irvine, California 92697, USA

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Issue

Vol. 91, Iss. 23 — 15 June 2015

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