Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
103 (1995), S. 227-233
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.469636
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