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physics.chem-ph2005
Determination of Wave Function Functionals: The Constrained-Search--Variational Method
Xiao-Yin Pan, Viraht Sahni, Lou Massa
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering…
physics.chem-ph2005
Bijectivity of the Normalization and Fermi-Coulomb Hole Sum Rules for Approximate Wave Functions
Xiao-Yin Pan, Viraht Sahni, Lou Massa
We prove the bijectivity of the constraints of normalization and of the Fermi-Coulomb hole charge sum rule at each electron position for approximate wave functions. This bijectivit…