Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

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).