Comment on “Application of partition density-functional theory to one-dimensional models”

Peter Elliott, Daniel Jensen, Adam Wasserman, and Kieron Burke
Phys. Rev. A 89, 026501 – Published 12 February 2014

Abstract

Partition density-functional theory is a formally exact method for solving the ground-state electronic structure problem. It operates by dividing the system into noninteracting fragments along with a global effective potential, which, when solved to self-consistency, yields the exact energy and density (as the sum of the fragment densities) of the interacting system. A recent paper [Phys. Rev. A 86, 012504 (2012)] questions the uniqueness of the fragment occupations and fragment densities. We demonstrate that their analysis is incorrect. We describe some of the technical details of partition density-functional calculations and discuss the relationship to other embedding schemes.

  • Figure
  • Received 25 June 2013

DOI:https://doi.org/10.1103/PhysRevA.89.026501

©2014 American Physical Society

Authors & Affiliations

Peter Elliott

  • Max-Planck-Institut für Mikrostrukturphysik, Weinburg 2, 06120 Halle, Germany

Daniel Jensen

  • Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, USA

Adam Wasserman

  • Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, USA and Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, USA

Kieron Burke

  • Department of Physics and Department of Chemistry, University of California, Irvine, California 92697, USA

See Also

Article Text (Subscription Required)

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Original Article

Application of partition density-functional theory to one-dimensional models

L. L. Boyer and M. J. Mehl
Phys. Rev. A 86, 012504 (2012)

References (Subscription Required)

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Issue

Vol. 89, Iss. 2 — February 2014

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