doi: 10.1103/PhysRevLett.97.143002.
Epub 2006 Oct 6.
Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules
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- PMID: 17155245
- DOI: 10.1103/PhysRevLett.97.143002
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Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules
Phys Rev Lett.
.
Abstract
Two-electron reduced density matrices (2-RDMs) of many-electron molecules are directly determined without calculation of their wave functions by solving the anti-Hermitian contracted Schrödinger equation. Approximation of the 3-RDM in the anti-Hermitian contracted Schrödinger equation by a corrected cumulant expansion [Mazziotti, Phys. Rev. A 60, 3618 (1999)] permits the direct calculation of the energy and 2-RDM with many high-order correlation effects included. The method is illustrated for the molecules BeH2, H2O, NH3, CH4, and CO as well as the dissociation of BH. Correlation energies are obtained within 95%-100% of full-configuration interaction, and 2-RDMs very nearly satisfy known N-representability conditions.
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