Abstract
We present a scheme to solve the Kohn-Sham equations of density functional theory using orthonormal wave functions and an independent pseudo-Hamiltonian matrix. Our ansatz is based on a direct minimization of the electronic free energy with conjugate-gradient techniques. In contrast to previous approaches, continuous changes in the occupation numbers and subspace rotations are naturally included and allow therefore for exponential convergence. The algorithm is demonstrated for Mo bulk and surfaces.
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