| dc.contributor.author | Braun, Moritz | |
| dc.contributor.author | Obodo, Kingsley Onyebuchi | |
| dc.date.accessioned | 2019-11-05T07:59:53Z | |
| dc.date.available | 2019-11-05T07:59:53Z | |
| dc.date.issued | 2019 | |
| dc.identifier.citation | Braun, M. & Obodo, K.O. 2019. Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential. European physical journal B, 92(10): Article no 230. [https://doi.org/10.1140/epjb/e2019-100310-6] | en_US |
| dc.identifier.issn | 1434-6028 | |
| dc.identifier.issn | 1434-6036 (Online) | |
| dc.identifier.uri | http://hdl.handle.net/10394/33529 | |
| dc.identifier.uri | https://epjb.epj.org/articles/epjb/abs/2019/10/b190310/b190310.html | |
| dc.identifier.uri | https://doi.org/10.1140/epjb/e2019-100310-6 | |
| dc.description.abstract | Finite element calculations have been performed in Cartesian coordinates using the density functional approach for a number of small molecules. In order to aid convergence of the orbitals and total energies a suitable cusp factor was employed, such that the resulting effective potential is non-singular at all nuclei. The resulting total energies and densities were compared with those obtained using the Gaussian basis set package NWChem [M. Valiev et al., Comput. Phys. Commun. 181, 1477 (2010)] and excellent agreement was found | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | EDP Sciences | en_US |
| dc.subject | Computational methods | en_US |
| dc.title | Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential | en_US |
| dc.type | Article | en_US |
| dc.contributor.researchID | 33652295 - Obodo, Kingsley Onyebuchi | |
