| Spectral-Product Methods for Electronic Structure Calculations (Postprint) |
12 JUN 2007 |
16 pages |
| Authors:
P. W. Langhoff; R. J. Hinde; J. D. Mills; J. A. Boatz; SAN DIEGO SUPERCOMPUTER CENTER CA
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 | Progress is reported in development, implementation, and application of a spectral method for ab initio studies of the electronic structure of matter. In this approach, antisymmetry restrictions are enforced subsequent to construction of the many-electron Hamiltonian matrix for an atom or molecule in an orthonormal spectral-product basis. The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian ... |
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| Atomic Spectral Methods for Molecular Electronic Structure Calculations: Atomic-Pair Representations of Aggregate Hamiltonian Matrices (Preprint) |
01 JAN 2007 |
60 pages |
| Authors:
P. W. Langhoff; R. J. Hinde; J. D. Mills; J. A. Boatz; CALIFORNIA UNIV SAN DIEGO LA JOLLA
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| New methods which avoid the repeated constructions of aggregate Hamiltonian matrices over antisymmetric basis states generally required in conventional calculations of adiabatic potential energy surfaces are reported for ab initio studies of the structures, spectra, and chemical reactions of molecules and other forms of matter. A representational basis in the form of an outer spectral product of atomic eigenstates, employed in the absence of overall electron antisymmetry, is shown to ... |
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| Atomic Spectral Methods for Molecular Electronic Structure Calculations: Atomic-Pair Representations of Aggregate Hamiltonian Matrices (Postprint) |
15 NOV 2004 |
21 pages |
| Authors:
P. W> Langhoff; R. J. Hinde; J. D. Mills; J. A. Boatz; AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH PROPULSION DIRECTORATE
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| New methods which avoid the repeated constructions of aggregate Hamiltonian matrices over antisymmetric basis states generally required in conventional calculations of adiabatic potential energy surfaces are reported for ab initio studies of the structures, spectra, and chemical reactions of molecules and other forms of matter. A representational basis in the form of an outer spectral product of atomic eigenstates, employed in the absence of overall electron antisymmetry, is shown to ... |
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