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• W2088542814 abstract "A significant portion of the energy functional of the one-particle reduced density matrix (1-RDM) is elucidated through geminal functional theory (GFT) [D.A. Mazziotti, J. Chem. Phys. 112 (2000) 10125]. We optimize the functional through an iterative solution of the 1,3-contracted Schrödinger equation (1,3-CSE). The method yields energies which are (i) above the true energy, (ii) more accurate than Hartree–Fock, and (iii) exact for a general family of correlated Hamiltonians. By applying a learning algorithm to these results, we determine correlation energies within 10% for atoms and molecules." @default.
• W2088542814 created "2016-06-24" @default.
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• W2088542814 date "2001-04-01" @default.
• W2088542814 modified "2023-10-04" @default.
• W2088542814 title "Energy functional of the one-particle reduced density matrix: a geminal approach" @default.
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• W2088542814 doi "https://doi.org/10.1016/s0009-2614(01)00251-2" @default.
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