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/content/aip/journal/jcp/133/15/10.1063/1.3505036
2010-10-19
2016-12-04

Abstract

Despite the fact that idempotent one-particle reduced density matrices are pervasive in quantum chemistry, the understanding of a general energy functional of such idempotent density matrices for the ground state energy has been lacking. By a constrained search, we show the structure of the general functional, illuminating the contributions from various terms. For the examples of the “best idempotent density matrix” and Kohn–Sham idempotent density matrices, we contrast the functional forms and suggest how the best idempotent density matrix approach may be a good starting point for further development.

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