| Issue |
EPJ Web Conf.
Volume 226, 2020
Mathematical Modeling and Computational Physics 2019 (MMCP 2019)
|
|
|---|---|---|
| Article Number | 01009 | |
| Number of page(s) | 8 | |
| Section | Plenary and Invited Lectures | |
| DOI | https://doi.org/10.1051/epjconf/202022601009 | |
| Published online | 20 January 2020 | |
https://doi.org/10.1051/epjconf/202022601009
Computing Four-Center Two-Electron Coulomb Integrals Using Exponential Transformations and Trapezoidal Rule
Campus Saint-Jean, University of Alberta,
8406, 91 Street,
Edmonton, Alberta
T6C 4G9,
Canada
★ e-mail: jlovrod@ualberta.ca
★★ e-mail: hsafouhi@ualberta.ca
Published online: 20 January 2020
The numerical evaluations of the four-center two-electron Coulomb integrals are among the most time-consuming computations involved in molecular electronic structure calculations. In the present paper we extend the double exponential (DE) transform method, previously developed for the numerical evaluation of threecenter one-electron molecular integrals [J. Lovrod, H. Safouhi, Molecular Physics (2019) DOI:10.1030/0026867.2019.1619854], to four-center two-electron integrals. The fast convergence properties analyzed in the numerical section illustrate the advantages of the new approach.
© The Authors, published by EDP Sciences, 2020
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