Energy error bars in direct configuration interaction iteration sequence

The Journal of Chemical Physics
Zsuzsanna Tóth, Ágnes Szabados

Abstract

A computational scheme for approximate lower bound to eigenvalues of linear operators is elaborated, based on Löwdin's bracketing function. Implementation in direct full configuration interaction algorithm is presented, generating essentially just input-output increase. While strict lower bound property is lost due to approximations, test calculations result lower bounds of the same order of magnitude, as the usual upper bound, provided by the expectation value. Difference of upper and lower bounds gives an error bar, characterizing the wavefunction at the given iteration step.

References

Jun 1, 1992·Physical Review. a·A Scrinzi
Sep 1, 1934·Proceedings of the National Academy of Sciences of the United States of America·D H Weinstein

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Citations

Jun 28, 2019·Journal of Chemical Theory and Computation·Eli Pollak
Feb 13, 2019·Journal of Chemical Theory and Computation·Eli Pollak

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