TY - JOUR
T1 - A Simple, Exact Density-Functional-Theory Embedding Scheme
AU - Manby, Frederick R.
AU - Stella, Martina
AU - Goodpaster, Jason D.
AU - Miller, Thomas F.
PY - 2012/8
Y1 - 2012/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84865073561&partnerID=8YFLogxK
U2 - 10.1021/ct300544e
DO - 10.1021/ct300544e
M3 - Article
VL - 8
SP - 2564
EP - 2568
JO - Journal of Chemical Theory and Computation
T2 - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 8
ER -