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- W2018097459 abstract "Recently, Schwartz has considered the application of the lower‐bound formulas of Temple, Weinstein, and Stevenson to molecular systems whose wavefunctions are built up from a Gaussian basis set. To test the convergence of the lower‐bound formulas, he applied them to the ground state of the hydrogen atom. The results, using variationally optimized upper‐bound Gaussian wavefunctions, were poor. It is demonstrated here that the convergence rate of these lower bounds can be accelerated by optimization of both linear and nonlinear parameters in the wavefunction with respect to the maximization of the lower bound. These improved results are then analyzed from the spectral‐impurity and local‐energy viewpoints, and it is shown that the lower‐bound wavefunctions obtained are particularly suited for reproducing the slope of the wavefunction at regions very close and very far away from the nucleus. Finally, the previous lower‐bound calculations of Wilets and Cherry are considered in the light of these results." @default.
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- W2018097459 date "1969-04-15" @default.
- W2018097459 modified "2023-10-17" @default.
- W2018097459 title "Lower Bounds to Energy Eigenvalues" @default.
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- W2018097459 doi "https://doi.org/10.1063/1.1671558" @default.
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