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

Miller, Thomas F. (2018) DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA.

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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.

Item Type:Conference or Workshop Item (Paper)
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Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20181101-132554076
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90575
Deposited By: Tony Diaz
Deposited On:01 Nov 2018 21:07
Last Modified:03 Oct 2019 20:26

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