A Caltech Library Service

Simple, Exact Density-Functional-Theory Embedding Scheme

Manby, Frederick R. and Stella, Martina and Goodpaster, Jason D. and Miller, Thomas F., III (2012) Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation, 8 (8). pp. 2564-2568. ISSN 1549-9626.

PDF (ACS AuthorChoice) - Published Version
See Usage Policy.


Use this Persistent URL to link to this item:


Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods, various groups have devised DFT-in-DFT methods that are equivalent to Kohn–Sham (KS) theory on the whole system. This being the case, we note that a very considerable simplification arises from doing KS theory instead. We then describe embedding schemes that enforce Pauli exclusion via a projection technique, completely avoiding numerically demanding OEP calculations. Illustrative applications are presented using DFT-in-DFT, wave-function-in-DFT, and wave-function-in-Hartree–Fock embedding, and using an embedded many-body expansion.

Item Type:Article
Related URLs:
URLURL TypeDescription
Manby, Frederick R.0000-0001-7611-714X
Goodpaster, Jason D.0000-0001-6461-4501
Miller, Thomas F., III0000-0002-1882-5380
Additional Information:© 2012 American Chemical Society. ACS AuthorChoice. Received: June 28, 2012; Published: July 17, 2012. The authors acknowledge networking funds from EPSRC (EP/J012742/1) and NSF (CHE-1057112). M.S. thanks EPSRC for a Doctoral Training Grant. J.D.G. and T.F.M. acknowledge partial support from the DOE (DE-SC0006598), ARO (W911NF-11-0256), and AFOSR (FA9550-11-1-0288). We are very grateful to Prof. Jeremy Harvey for helpful discussions.
Funding AgencyGrant Number
Engineering and Physical Sciences Research Council (EPSRC)EP/J012742/1
Department of Energy (DOE)DE-SC0006598
Army Research Office (ARO)W911NF-11-0256
Air Force Office of Scientific Research (AFOSR)FA9550-11-1-0288
Issue or Number:8
Record Number:CaltechAUTHORS:20121018-135034166
Persistent URL:
Official Citation:A Simple, Exact Density-Functional-Theory Embedding Scheme Frederick R. Manby, Martina Stella, Jason D. Goodpaster, and Thomas F. Miller, III Journal of Chemical Theory and Computation 2012 8 (8), 2564-2568
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:34977
Deposited By: Jason Perez
Deposited On:18 Oct 2012 21:43
Last Modified:09 Mar 2020 13:18

Repository Staff Only: item control page