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Published April 2019 | public
Conference Paper

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 lower-cost 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.

Additional Information

© 2019 American Chemical Society.

Additional details

Created:
August 19, 2023
Modified:
October 20, 2023