Finite element density functional calculations for light molecules using a cusp factor to mitigate the Coulomb potential

Moritz Braun () and Kingsley Onyebuchi Obodo
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Moritz Braun: University of South Africa
Kingsley Onyebuchi Obodo: HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University (NWU)

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 10, 1-7

Abstract: 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. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-100310-6

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