Methods to solve Kohn-Sham equations for electron density

Applied and Computational Mathematics Seminar
Monday, February 9, 2015 - 14:00
1 hour (actually 50 minutes)
Skiles 005
Aalto University, Helsinki, Finland
We consider three different approaches to solve the equations for electron density around nuclei particles. First we study a nonlinear eigenvalue problem and apply Quasi-Newton methods to this. In many cases they turn to behave better than the Pulay mixer, which widely used in physics community. Second we reformulate the problem as a minimization problem on a Stiefel manifold. One that formed from mxn matrices with orthonormal columns. Then for Quasi-Newton techniques one needs to transfer the secant conditions to the new tangent space, when moving on the manifold. We also consider nonlinear conjugate gradients in this setting. This minimization approach seems to work well especially for metals, which are known to be hard. Third (if time permits) we add temperature (the first two are for ground state). This means that we need to include entropy in the energy and optimize also with respect to occupation numbers. Joint work with Kurt Baarman and Ville Havu.