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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| Published in | The Journal of chemical physics Vol. 155; no. 17; pp. 174117 - 174123 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Melville
American Institute of Physics
07.11.2021
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 1089-7690 |
| DOI | 10.1063/5.0062444 |
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| Abstract | 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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| AbstractList | 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. 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.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. |
| Author | Beylkin, Gregory Sharma, Sandeep |
| Author_xml | – sequence: 1 givenname: Gregory surname: Beylkin fullname: Beylkin, Gregory organization: Department of Applied Mathematics, University of Colorado – sequence: 2 givenname: Sandeep surname: Sharma fullname: Sharma, Sandeep email: sanshar@gmail.com organization: Department of Chemistry, University of Colorado |
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| Cites_doi | 10.1016/0010-4655(72)90060-4 10.1021/ja00179a005 10.1006/jcph.1998.5975 10.1016/j.acha.2009.08.011 10.1098/rspa.1950.0036 10.1007/bf02450141 10.1023/b:jomc.0000044226.49921.f5 10.1002/jcc.23935 10.1103/physreva.11.825 10.1007/bf02464849 10.3934/dcds.2016.36.4077 10.1023/b:numa.0000040063.91709.58 10.1146/annurev.pc.33.100182.001255 10.1063/1.1467901 10.1137/0731077 10.1016/0009-2614(75)85528-x 10.1090/s0025-5718-1960-0121973-3 10.1021/acs.jctc.9b01296 10.1006/jcph.2002.7124 10.1137/0707012 10.1016/j.acha.2018.01.002 10.1007/s10910-016-0668-x |
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| Title | A fast algorithm for computing the Boys function |
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