Correcting models with long-range electron interaction using generalized cusp conditions
Chemical Physics
2023-01-31 v1
Abstract
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range approximation are explored. It is demonstrated that the results can be dramatically improved and the range of giving energies within chemical accuracy limits significantly extended, if the generalized cusp conditions are used to represent the wave function at small . The numerical results for two-electron harmonium are presented and discussed.
Cite
@article{arxiv.2301.12308,
title = {Correcting models with long-range electron interaction using generalized cusp conditions},
author = {Andreas Savin and Jacek Karwowski},
journal= {arXiv preprint arXiv:2301.12308},
year = {2023}
}