A Simple, Exact Density-Functional-Theory Embedding Scheme

By Frederick R. Manby, M. Stella, Jason D. Goodpaster, Thomas F. Miller. Journal of Chemical Theory and Computation, 2012

366 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/b8dd24d268bcf42b3776e710f7c5f6960edaf9a0

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In Atomic and Molecular Physics, and Optics

1. Konrad Patkowski
2. E. Hohenstein
3. L. Burns
4. Edward F. Valeev
5. Robert M. Parrish

Citations in the corpus

• Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability (2017, methodology): “Another new development is “intramolecular” SAPT (I-SAPT), 115 which uses Hartree-Fock-in-Hartree-Fock embedding 116 to produce a SAPT0-type interaction energy analysis for two moieties interacting within the presence of a third body, which might be covalently bound to one or both of the moieties…”