Journal of Mathematical Chemistry

, Volume 51, Issue 8, pp 2062–2073

Comparison and union of the Temple and Bazley lower bounds

Original Paper

DOI: 10.1007/s10910-013-0199-7

Cite this article as:
Marmorino, M.G. J Math Chem (2013) 51: 2062. doi:10.1007/s10910-013-0199-7
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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 

Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  1. 1.Indiana University South BendSouth BendUSA

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