OnlineLectures

ASP Online Seminars: Exact Kohn-Sham Density Functional Theory on a Lattice

by Dr Kossi Amouzouvi (KNUST, Ghana)

GMT
Description

Abstract:

We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the non-interacting Kohn-Sham ground state wave function onto the exact interacting system wave function and two interconnected self-consistent cycles. The self-consistent cycles are performed within the framework of the Kohn-Sham non-interacting system without any direct reference to the interacting system. The first self-consistent cycle updates the mapping of the non-interacting wavefunction onto the interacting wavefunction based on a trial input density, while the second self-consistent cycle updates the Kohn-Sham potential to yield the trial density. At the solution point, our algorithm yields the exact Kohn-Sham potential, the correlation energy, and the ground-state energy of the interacting system.
 
This talk will be followed by a short presentation of an initiative in mathematics called Maths Camp. In this second part of my talk, I will explain what is a maths camp, its objectives, and how to get involved.

 

Keywords: Density Functional Theory; Hubbard Model; Lattice DFT; Maths Camp

 

Organized by

IOC
Kossi Amouzouvi (ASP2014 Alumnus)

Participants
  • Augustine Larweh Mahu
  • ebode onyie fabien
  • Fati Amadou Oumarou
  • Jean Baptiste FANKAM FANKAM
  • Jonathan Caillaux
  • Kayode DADA
  • Kossi Amouzouvi
  • Robinson Musembi
Videoconference
Zoom Meeting ID
92372698210
Host
Ketevi Adikle Assamagan
Alternative host
Steve Muanza
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