Éditeur(s) : HAL CCSD
Résumé : International audience
The calculation of Fock-Exchange integral is becoming an important computational challenge in solving the quantum properties of systems with many electrons. In this work we show how techniques that are used in electromagnetic simulations for the similar Poisson equation can help in accelerating the calculation of such exchange integrals. The approach we present can be especially efficient for quasi-planar systems such as Graphene nano-ribbons (GNRs) or elongated systems such as carbon nano-tubes (CNTS) and the 1D Carbyne.
16th International Conference on Electromagnetics in Advanced Applications, ICEAA 2014
Palm Beach, Aruba

hal-01398279
https://hal.archives-ouvertes.fr/hal-01398279

Éditeur(s) : HAL CCSD
Résumé : International audience
17th International Conference on Electromagnetic in Advanced Applications, ICEAA2015
Torino, Italy

hal-01398274
https://hal.archives-ouvertes.fr/hal-01398274

Éditeur(s) : HAL CCSD
Résumé : International audience
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.
2015 International Conference on Electromagnetics in Advanced Applications, ICEAA 2015
Torino, Italy

hal-01398278
https://hal.archives-ouvertes.fr/hal-01398278