Physics 901 Colloquium (Internal to Department)

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

Eugene Kadantsev
Dept. of Physics, Queen's University

Time
Mon. 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.

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