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Updated: Apr 8, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space
Michael Zuzovski1, Amir Boag1, Amir Natan1
1Department of Physical Electronics, Tel-Aviv University, Tel-Aviv, Israel. amirnatan@tau.ac.il.
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.
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