Speaker
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)
Yes
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Yes
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Abstract content <br> (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>
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.
Main supervisor (name and email)<br>and his / her institution
Pro. Daniel Joubert: daniel.joubert2@wits.ac.za
University of the Witwatersrand.
