Calculation of elongated carbon structures with Density Functional Theory and fast Poisson solver

M. Zuzovski, A. Boag, G. Slepyan, P. Poullet, A. Natan

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The solution of the Poisson equation is an essential stage in the calculation of quantum properties of materials as it appears both in the electrostatic Hartree term and in the Fock exchange operator. We discuss here an integral method for the calculation of Poisson potential and demonstrate its integration with a Density Functional Theory (DFT) code. We show some results on elongated carbon chains.

Original languageEnglish
Title of host publicationProceedings of the 2015 International Conference on Electromagnetics in Advanced Applications, ICEAA 2015
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages903-906
Number of pages4
ISBN (Electronic)9781479978069
DOIs
StatePublished - 12 Oct 2015
Event17th International Conference on Electromagnetics in Advanced Applications, ICEAA 2015 - Torino, Italy
Duration: 7 Sep 201511 Sep 2015

Publication series

NameProceedings of the 2015 International Conference on Electromagnetics in Advanced Applications, ICEAA 2015

Conference

Conference17th International Conference on Electromagnetics in Advanced Applications, ICEAA 2015
Country/TerritoryItaly
CityTorino
Period7/09/1511/09/15

Keywords

  • Carbon
  • Density functional theory
  • Electric potential
  • Electrostatics
  • Integral equations
  • Mathematical model
  • Poisson equations

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