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Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

Miller, Thomas F. (2014) Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. In: 248th American Chemical Society National Meeting & Exposition, August 10-14, 2014, San Francisco, CA. http://resolver.caltech.edu/CaltechAUTHORS:20140815-083034164

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Abstract

We will describe quantum embedding methods for performing accurate and scalable electronic structure theory calcns. in large mol. systems, with application to clusters, liqs., transition metal complexes, and chem. reactions.[1] "Exact non-additive kinetic potentials for embedded d. functional theory. Goodpaster JD, Ananth N, Manby FR, and Miller TF, JCP, 133, 084103 (2010).[2] "A simple, exact d.-functional-theory embedding scheme. Manby FR, Stella M, Goodpaster JD, and Miller TF, JCTC, 8, 2564 (2012).[3] "Accurate and systematically improvable d. functional theory embedding for correlated wavefunctions. Goodpaster JD, Barnes TA, Manby FR, and Miller TF, JCP, 140, 18A507 (2014).


Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription
http://www.acs.org/content/acs/en/meetings/fall-2014.htmlOrganizationConference Website
ORCID:
AuthorORCID
Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2014 American Chemical Society.
Record Number:CaltechAUTHORS:20140815-083034164
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20140815-083034164
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:48589
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:25 Aug 2014 04:40
Last Modified:30 Jan 2017 22:00

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