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Computing Four-Center Two-Electron Coulomb Integrals Using Exponential Transformations and Trapezoidal Rule.
- Source :
-
EPJ Web of Conferences . 1/10/2020, Vol. 226, p1-8. 8p. - Publication Year :
- 2020
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *COMPUTER systems
*ELECTRONS
*COULOMB functions
*MOLECULAR physics
*TRAPEZOIDS
Subjects
Details
- Language :
- English
- ISSN :
- 21016275
- Volume :
- 226
- Database :
- Academic Search Index
- Journal :
- EPJ Web of Conferences
- Publication Type :
- Conference
- Accession number :
- 141366445
- Full Text :
- https://doi.org/10.1051/epjconf/202022601009