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.