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Sandor Kristyan Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy International Journal of Quantum Chemistry 113

Version of Record online: 18 OCT 2012 | DOI: 10.1002/qua.24345

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The reduction of the electronic Schrödinger equation from 4N-dimensions to a density functional of a three-spatial-dimension one-electron density is a long desired goal in electronic structure calculation. Scaling correct series of density functional approximations is described, and solved via the Lagrange multiplier device. Two-moment functional approximations for the Schrödinger equation are set up as an early truncation, and a parameter fit for a high-degree moment functional is discussed and exhibited for atoms and molecules.

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