Search

Your search keyword '"Adam, Gh."' showing total 1 results
Start Over Author "Adam, Gh." Topic computer systems Topic electrons
1 results on '"Adam, Gh."'

1. Computing Four-Center Two-Electron Coulomb Integrals Using Exponential Transformations and Trapezoidal Rule.

Author

Adam, Gh., Buša, J., Hnatič, M., Lovrod, Jordan, and Safouhi, Hassan

Subjects
*COMPUTER systems, *ELECTRONS, *COULOMB functions, *MOLECULAR physics, *TRAPEZOIDS
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]

Published
2020
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results