Orthonormal orbitals for the representation of an arbitrary density

John E. Harriman
Phys. Rev. A 24, 680 – Published 1 August 1981
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Abstract

An alternative to the Gilbert construction is presented. It is shown that for any nonnegative, normalized density an arbitrary number of orthonormal orbitals can be constructed with squares which sum, with minimal restrictions on the occupation numbers, to the given density. In three dimensions substantial freedom remains in the choice of orbitals within the basic scheme. The kinetic-energy density obtained includes the Weizsäcker term and another term which, in simple cases, is proportional to the cube of the density.

  • Received 17 November 1980

DOI:https://doi.org/10.1103/PhysRevA.24.680

©1981 American Physical Society

Authors & Affiliations

John E. Harriman

  • Theoretical Chemistry Institute, University of Wisconsin at Madison, Madison, Wisconsin 53706

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Vol. 24, Iss. 2 — August 1981

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