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

Michael Zuvovski; Amir Boag; Gregory Slepyan; Pascal Poullet; Amir Natan

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

Michael Zuvovski Amir Boag ¹ Gregory Slepyan Pascal Poullet ² Amir Natan

2 LAMIA - Laboratoire de Mathématiques Informatique et Applications

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.

Document type :

Conference papers

Domain :

Mathematics [math] / Numerical Analysis [math.NA]

Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-01398278
Contributor : Pascal Poullet <>
Submitted on : Thursday, November 17, 2016 - 3:16:56 AM
Last modification on : Wednesday, July 18, 2018 - 8:11:27 PM

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

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

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