Mat-1.3656 Seminar on numerical analysis and computational science

Monday, Oct 15 , 2012, room U322 at 14.15, Eirola & Stenberg

Kurt Baarman, A" Department of Mathematics and Systems Analysis
Direct Minimization of Electronic Structure with Fractional Occupation

Direct minimization of the energy associated with an electronic structure makes it possible to avoid the computationally expensive solution of the eigenpairs in DFT calculations. It instead becomes necessary to enforce orthogonality of the individual electronic orbitals. We present a minimization scheme that automatically satisfies the physical constraints and takes fractional occupation of electronic orbitals in account.