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.
Johannes Dieterich (USA): From one to one million atoms: fast and accurate quantum simulation methods
Location:
Verwandte Dateien
