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Idempotent density matrix derived from a local...
Journal article

Idempotent density matrix derived from a local potential V(r) in terms of HOMO and LUMO properties

Abstract

In a recent paper one of us has exposed a link between the idempotent Dirac density matrix built from occupied Kohn–Sham orbitals and the frontier orbitals. An alternative argument is here presented, from the equation of motion of the density matrix generated by any local potential V(r).

Authors

Howard IA; March NH; Ayers PW

Journal

Chemical Physics Letters, Vol. 385, No. 3-4, pp. 231–232

Publisher

Elsevier

Publication Date

February 9, 2004

DOI

10.1016/j.cplett.2003.12.094

ISSN

0009-2614

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