Issue 47, 2015

An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid

Abstract

In this work we show the implementation of a linear scaling algorithm for the calculation of the Poisson integral. We use domain decomposition and non-uniform auxiliary grids (NGs) to calculate the electrostatic interaction. We demonstrate the approach within the PARSEC density functional theory code and perform calculations of long 1D carbon chains and other long molecules. Finally, we discuss possible applications to additional problems and geometries.

Graphical abstract: An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid

Article information

Article type
Paper
Submitted
22 Feb 2015
Accepted
29 May 2015
First published
30 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 31550-31557

Author version available

An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid

M. Zuzovski, A. Boag and A. Natan, Phys. Chem. Chem. Phys., 2015, 17, 31550 DOI: 10.1039/C5CP01090J

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