4-8 July 2016
Kramer Law building
The Proceedings of SAIP2016 published on 24 December 2017
Density Functional Theory on a Lattice: Self-consistence Hartree plus Exchange Approximation.
Presented by Mr. Kossi AMOUZOUVI on 6 Jul 2016 from 16:10 to 18:00
Type: Poster Presentation
Session: Poster Session (2)
Track: Track G - Theoretical and Computational Physics
Board #: G.308
Within an ensemble density functional theory formulation for a finite chain single band Hubbard Hamiltonian we define a ‘Hartree plus Exchange’ approximation that can be solved exactly in a self-consistent framework. In this formulation we exclude a small ‘Correlation’ term. Comparison of the results for a short Hubbard chain with the exact values show that the discontinuity in the Kohn-Sham potential is reproduced well and that the approximate total energy is a good approximation of the exact total energy. The results suggest that it is possible to find a good approximate solution for a Hubbard chain of any length and opens the way for solving interesting models such as Hubbard defect chains in a numerically simple and reliable way.
Pro. Daniel Joubert: email@example.com University of the Witwatersrand.