title: Robust acceleration of self consistent field calculations for density functional theory.
abstract: We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations.
authors.affiliation: Department of Mathematics and Systems Analysis, Aalto University School of Science, Espoo, Finland. kurt.baarman@tkk.fi
authors.forename: K
authors.initials: K
authors.lastname: Baarman
authors.forename: T
authors.initials: T
authors.lastname: Eirola
authors.forename: V
authors.initials: V
authors.lastname: Havu