Exactly Embedded Density Functional Theory for Modeling Chemical Reactions

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.