K. Baarman

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This dissertation investigates numerical methods for direct minimization and acceleration of electronic structure calculations. The focus is on methods for Kohn-Sham density functional theory and its extension to fractionally occupied electronic orbitals. The methods are derived in the setting of an abstract discretization of the electronic structure(More)
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(More)
We compare three different methods for direct energy minimization in electronic structure calculations where the gradient of the energy functional with respect to the molecular orbitals is available. These methods make use of the preconditioned gradient to increase robustness. An orbital transformation is used to ensure that the orthogonality constraint on(More)
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