A fast algorithm for computing the Boys function

We present a new fast algorithm for computing the Boys function using a nonlinear approximation of the integrand via exponentials. The resulting algorithms evaluate the Boys function with real and complex valued arguments and are competitive with previously developed algorithms for the same purpose.

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 155; no. 17; pp. 174117 - 174123
Main Authors Beylkin, Gregory, Sharma, Sandeep
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 07.11.2021
Subjects
Algorithms
Computation
Online AccessGet full text
ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/5.0062444

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Summary:We present a new fast algorithm for computing the Boys function using a nonlinear approximation of the integrand via exponentials. The resulting algorithms evaluate the Boys function with real and complex valued arguments and are competitive with previously developed algorithms for the same purpose.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0062444