A Direct Constrained Minimization Algorithm for Solving the Kohn-Sham Equations
Presenter
October 2, 2008
Keywords:
- Algorithm
MSC:
- 11Y16
Abstract
I will present a direct constrained minimization (DCM) algorithm
for solving the Kohn-Sham equations. The key ingredients of this
algorithm involve projecting the Kohn-Sham total energy functional
into a sequences of subspaces of small dimensions and seeking the
minimizer of total energy functional within each subspace. The
minimizer of a subspace energy functional not only provides a
search direction along which the KS total energy functional decreases
but also gives an optimal ``step-length" to move along this search
direction. I will provide some numerical examples to demonstrate
the efficiency and accuracy of this approach and compare it
with the widely used method of self-consistent field (SCF) iteration.
I will also discuss a few other numerical issues in algorithms
designed to solve the Kohn-Sham equations.