Fock Exchange: Optimization challenges on a real-space grid

Amir Natan , Michael Zuvovski , Amir Boag (1) , Gregory Slepyan , Priscilla Ramsamy (2) , Pascal Poullet (2)

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

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.

Domaines: Analyse numérique [math.NA]

Amir Natan, Michael Zuvovski, Amir Boag, Gregory Slepyan, Priscilla Ramsamy, et al.. Fock Exchange: Optimization challenges on a real-space grid. 16th International Conference on Electromagnetics in Advanced Applications, ICEAA 2014, Aug 2014, Palm Beach, Aruba. pp.734-737. ⟨hal-01398279⟩