期刊
PHYSICAL REVIEW LETTERS
卷 97, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.97.143002
关键词
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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 Schrodinger equation. Approximation of the 3-RDM in the anti-Hermitian contracted Schrodinger 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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