DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications

Abstract

The simulation of chem. dynamics in complex systems demands the development of methods with improved accuracy and computational scaling. D. functional theory (DFT) provides a rigorous and flexible framework for achieving this aim, by enabling the embedding of either (i) a subsystem described at the accurate wavefunction level in a DFT environment or (ii) a subsystem described at the DFT level in a tight-binding environment. My talk will focus on recent developments along these lines, including the use of such methods to describe ground- and excited-state chem. dynamics and surface reactions in condensed-phase systems.