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

1 Department of Electrical Engineering
2 LAMIA - Laboratoire de Mathématiques Informatique et Applications

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.

Domaines: Analyse numérique [math.NA]

Michael Zuvovski, Amir Boag, Gregory Slepyan, Pascal Poullet, Amir Natan. Calculation of elongated carbon structures with Density Functional Theory and fast Poisson solver. 2015 International Conference on Electromagnetics in Advanced Applications, ICEAA 2015, Sep 2015, Torino, Italy. pp.903-906. ⟨hal-01398278⟩