Speaker
Jonas Püschel
Description
Eigenvector problems of the Kohn-Sham type often arise in computational physics and chemistry and can be formulated as minimization of an energy functional on the Stiefel manifold. We propose to use the Hamiltonian operator of the system to construct a Riemannian metric on the Stiefel manifold. This allows us to formulate the energy-adaptive Riemannian conjugate gradient method. Numerical experiments illustrate that for ground-state calculations of solid-state materials, our method can compete with state-of-the-art self-consistent field (SCF) based methods.
