Fock Exchange: Optimization challenges on a real-space grid

Author

Natan, Adi ; Zuzovski, M. ; Boag, Amir ; Slepyan, G. ; Ramsamy, P. ; Poullet, P.

Author_Institution

Dept. of Phys. Electron., Tel-Aviv Univ., Tel-Aviv, Israel

fYear

2014

fDate

3-8 Aug. 2014

Firstpage

734

Lastpage

737

Abstract

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.

Keywords

Poisson equation; carbon nanotubes; exchange interactions (electron); graphene; integral equations; nanoribbons; 1D carbyne; C; Fock-exchange integral calculation; Poisson equation; carbon nanotubes; electromagnetic simulations; elongated systems; graphene nanoribbons; optimization challenges; quantum properties; quasiplanar systems; real-space grid; Acceleration; Approximation methods; Equations; Hafnium; Integral equations; Mathematical model; Poisson equations;

fLanguage

English

Publisher

ieee

Conference_Titel

Electromagnetics in Advanced Applications (ICEAA), 2014 International Conference on

Conference_Location

Palm Beach

Print_ISBN

978-1-4799-7325-5

Type

conf

DOI

10.1109/ICEAA.2014.6903953

Filename

6903953