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- W2091213655 abstract "The power method for solving N-particle eigenvalue equations is contracted onto the two-particle space to produce a reduced “variational” method for solving the contracted Schrödinger equation (CSE), also known as the density equation. In contrast to the methods which solve a system of approximate nonlinear equations to determine the two-particle reduced density matrix (2-RDM) nonvariationally, the contracted power method updates the 2-RDM iteratively through a “gradient” of the N-particle energy. After each power iteration we modify the 2-RDM to satisfy certain N-representability conditions through an extension of purification to correlated RDMs. The contracted power method is illustrated with a variety of molecules. Significant features of the present calculations include (i) accurate results for both first- and second-order functionals for building the 3- and the 4-RDM’s from the 2-RDM’s; (ii) the first molecular implementation of the Mazziotti correction within the CSE [Mazziotti, Phys. Rev. A 60, 3618 (1999)]; (iii) a spin–orbital formulation; (iv) the treatment of both core and valence orbitals as active; and; (v) a reduction of the CSE computational scaling through fast summation and the natural-orbital transformation." @default.
- W2091213655 created "2016-06-24" @default.
- W2091213655 creator A5052995521 @default.
- W2091213655 date "2002-01-22" @default.
- W2091213655 modified "2023-10-17" @default.
- W2091213655 title "Variational method for solving the contracted Schrödinger equation through a projection of the <i>N</i>-particle power method onto the two-particle space" @default.
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- W2091213655 doi "https://doi.org/10.1063/1.1430257" @default.
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