4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
Paper Review: Initial screening in progress
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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
Track: Track G - Theoretical and Computational Physics
Board #: G.308

Abstract

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.

Award

Yes

Level

PhD

Supervisor

Pro. Daniel Joubert: daniel.joubert2@wits.ac.za University of the Witwatersrand.

Paper

Yes

Permission

Yes

Place

Location: Kramer Law building
Address: UCT Middle Campus Cape Town
Room:


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Co-authors

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