Journal of Mathematical Chemistry

, Volume 51, Issue 8, pp 2062–2073 | Cite as

Comparison and union of the Temple and Bazley lower bounds

Original Paper

Abstract

The Lehmann-Maehly approach and Bazley’s method of special choice are matrix eigenvalue problems that allow the calculation of lower bounds to energies of atomic and molecular systems. We introduce a common derivation of their scalar versions using the overlap of a trial function with the unknown ground-state wave function. In the scalar setting, the Lehmann-Maehly approach reduces to the Temple formula. The common derivation allows us to easily unite and improve both methods in several stages within this restricted application. Finally we offer a different union that allows generalization to arbitrary dimension matrix methods. Calculations on the helium atom ground state illustrate the improvements and mergers.

Keywords

Temple Lehmann-Maehly Bazley Lower bound  Helium 

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  1. 1.Indiana University South BendSouth BendUSA

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