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April 1, 1988Physical review. A, General physics377 citations

Rayleigh-Ritz variational principle for ensembles of fractionally occupied states

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EGE. K. U. GrossLOL. N. OliveiraWKW. Kohn

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Abstract

The Rayleigh-Ritz minimization principle is generalized to ensembles of unequally weighted states. Given the M lowest eigenvalues E₁E₂. . . E₌ of a Hamiltonian H, and given M real numbers w₁w₂. . . w₌>0, an upper bound for the weighted sum w₁E₁ +w₂E₂+. . . +w₌E₌ is established. Particular cases are the ground-state Rayleigh-Ritz principle (M=1) and the variational principle for equiensembles (w₁=w₂=. . . =w₌). Applications of the generalized principle are discussed.

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Cite This Study

Gross et al. (1988) studied this question.

synapsesocial.com/papers/69d6fa5065989f52c9ab310ahttps://doi.org/10.1103/physreva.37.2805
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