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Including Rigorous Numerical Bounds in Quantum Chemistry Calculations: Gaussian Integral Evaluation

Janes, Pete; Rendell, Alistair

Description

Large scale quantum chemistry calculations often involve evaluating and processing millions of Gaussian integrals. Whereas literature in this field, like other areas of scientific computing, has focused on devising more efficient algorithms for evaluating these integrals, relatively little has been done to fathom the effects numerical errors may have on their accuracy. In this work we present several methods for computing rigorous bounds on the incomplete gamma function, known in this context...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Book chapter
URI: http://hdl.handle.net/1885/51430
DOI: 10.1109/CSE.2008.14

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