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physics.comp-ph2012
Direct Minimization for Ensemble Electronic Structure Calculations
K. Baarman, V. Havu, T. Eirola
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the struc…
physics.comp-ph2012★ 1 cited
Direct minimization of electronic structure calculations with Householder reflections
K. Baarman, T. Eirola, V. Havu
We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthono…