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Fermion N-representability for prescribed density and paramagnetic current density

Erik I. Tellgren, Simen Kvaal, and Trygve Helgaker
Phys. Rev. A 89, 012515 – Published 30 January 2014

Abstract

The N-representability problem is the problem of determining whether there exists N-particle states with some prescribed property. Here we report an affirmative solution to the fermion N-representability problem when both the density and the paramagnetic current density are prescribed. This problem arises in current-density functional theory and is a generalization of the well-studied corresponding problem (only the density prescribed) in density functional theory. Given any density and paramagnetic current density satisfying a minimal regularity condition (essentially that a von Weizäcker–like canonical kinetic energy density is locally integrable), we prove that there exists a corresponding N-particle state. We prove this by constructing an explicit one-particle reduced density matrix in the form of a position-space kernel, i.e., a function of two continuous-position variables. In order to make minimal assumptions, we also address mathematical subtleties regarding the diagonal of, and how to rigorously extract paramagnetic current densities from, one-particle reduced density matrices in kernel form.

  • Received 4 October 2013

DOI:https://doi.org/10.1103/PhysRevA.89.012515

©2014 American Physical Society

Authors & Affiliations

Erik I. Tellgren*, Simen Kvaal, and Trygve Helgaker

  • University of Oslo, Centre for Theoretical and Computational Chemistry, N-0315 Oslo, Norway

  • *erik.tellgren@kjemi.uio.no

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Issue

Vol. 89, Iss. 1 — January 2014

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