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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. http://resolver.caltech.edu/CaltechAUTHORS:20181101-132554076

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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.


Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription
https://global.acs.org/events/256th-acs-national-meeting-expositionOrganizationConference Website
ORCID:
AuthorORCID
Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20181101-132554076
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20181101-132554076
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90575
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:01 Nov 2018 21:07
Last Modified:01 Nov 2018 21:07

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