@article{46ef11153c5d45319516f32dfc5728e3,
title = "Application of a distributed nucleus approximation in grid based minimization of the Kohn-Sham energy functional",
abstract = "In the distributed nucleus approximation we represent the singular nucleus as smeared over a small portion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for the overall electrostatic potential using a linear scaling multigrid algorithm. This work is done in the context of minimizing the Kohn-Sham energy functional directly in real space with a multiscale approach. The efficacy of the approximation is illustrated by locating the ground state density of simple one electron atoms and molecules and more complicated multiorbital systems.",
author = "Iyer, {Karthik A.} and Merrick, {Michael P.} and Beck, {Thomas L.}",
year = "1995",
doi = "10.1063/1.469636",
language = "English",
volume = "103",
pages = "227--233",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "1",
}