Title :
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
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;
Conference_Titel :
Electromagnetics in Advanced Applications (ICEAA), 2014 International Conference on
Conference_Location :
Palm Beach
Print_ISBN :
978-1-4799-7325-5
DOI :
10.1109/ICEAA.2014.6903953
