Session P35: Focus Session: DFT V: Partitioning and Embedding Theories; Finite-Temperature
8:00 AM–11:00 AM, Wednesday, February 29, 2012
Room: 107B
Sponsoring Unit:
DCP
Chair: Barry Dunietz, University of Michigan
Abstract ID: BAPS.2012.MAR.P35.1
Abstract: P35.00001 : Exactly Embedded Density Functional Theory for Modeling Chemical Reactions
8:00 AM–8:36 AM
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Author:
Thomas Miller
(California Insitute of Technology)
We will describe embedded density functional theory methods for performing accurate and scalable electronic structure theory calculations in large molecular systems [1,2], with application to clusters, liquids, and electrode interfaces. \\[4pt] [1] Goodpaster JD, Ananth N, Manby FR, and Miller TF, J. Chem. Phys., 133 (2010) 084103. \\[0pt] [2] Goodpaster JD, Barnes TA, and Miller TF, J. Chem. Phys., 134 (2011) 164108.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.P35.1