Local approximation of the correlation energy functional in the density matrix functional theory.
A local approximation formula of the correlation energy functional E(c) in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of E(c) on the natural occupation numbers n(i) is identified. Using the effective mass theory, E(c) is expressed as a functional of the local density and the local variable, J = SUM (i)[square root of (n(i)(1-n(i))] /phi(i)/(2), where phi(i) are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.
Yasuda
Koji
K
Graduate School of Human Informatics, Nagoya University, Chikusa-ku, Nagoya 464-8601, Japan.