The variational calculation of matrix elements: Some anomalies

M. Cohen; R. P. McEachran

doi:10.1088/0022-3700/8/6/008

The variational calculation of matrix elements: Some anomalies

M. Cohen^*, R. P. McEachran

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Previously unsuspected pitfalls in the application of a variational procedure first used by Hylleraas (1930) are analysed. Numerical results for some model problems suggest that very strict convergence criteria must be imposed on the variational functional if spurious results are to be avoided.

Original language	English
Article number	008
Pages (from-to)	817-825
Number of pages	9
Journal	Journal of Physics B: Atomic and Molecular Physics
Volume	8
Issue number	6
DOIs	https://doi.org/10.1088/0022-3700/8/6/008
State	Published - 1975

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The variational calculation of matrix elements: Some anomalies

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