A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
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Bibliographic record
Abstract
Recently we developed a new algorithm for a fast and accurate numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions, the results obtained were very satisfactory. Now, it is shown that this new algorithm can also be applied to hybrid and three-centre two-electron Coulomb integrals over Slater-type functions. These integrals, which are numerous, are very difficult to evaluate to a high accuracy, because of the presence of spherical Bessel functions and hypergeometric series in the integrands. We have proved that the integrands that occur in the analytic expressions of the integrals under consideration satisfy all the conditions to apply the approach. The hypergeometric functions which occur in the semi-infinite integrals can be expressed as a finite expansion and the semi-infinite integrals involving the spherical Bessel functions can be transformed into semi-infinite integrals involving the simple sine function.
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| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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