DATE / TIME: Monday, Jan 15th 2018, 4:00 p.m.
LOCATION: TU Wien, Seminarraum 138C (Freihaus, Turm B/yellow, 9. OG)

Abstract: This lecture will introduce different quantum mechanics-based simulation methods for the simulation of small to big systems up to a million atoms. In particular, local multi-reference singles and doubles configuration interaction theory (MRSDCI), embedding methods, and orbital-free density functional theory (OFDFT) will be discussed. Accuracy and efficiency of these methods will be highlighted, alongside recent implementation strategies, and their use for sustainable energy research.