Department of Physics, Engineering Physics & Astronomy

Department of Physics, Engineering Physics & Astronomy
Department of Physics, Engineering Physics & Astronomy

Applications of the conjugate gradient method in density functional theory and electronic structure calculations

Eugene Kadantsev
Department of Physics, Queen's University

Monday, November 18, 2002
1:30 PM @ Stirling A

Abstract:

The many-electron wave function that determines properties of an electronic system is a complicated mathematical object. Density functional theory (DFT) formulated by P. Hohenberg, W. Kohn, and L. Sham in 1964 allows one to replace the many-electron wave function by the electronic density as the basic variable in the electronic structure calculations and significantly reduces the computational cost. After a basic introduction to DFT, I am going to describe a new variational principle for determination of the effective Kohn-Sham potential from the ground state electronic density and a parallel conjugate gradient solver for the Schrodinger equation.