期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 8, 页码 2564-2568出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300544e
关键词
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资金
- EPSRC [EP/J012742/1]
- NSF [CHE-1057112]
- DOE [SC0006598]
- ARO [W911NF-11-0256]
- AFOSR [FA9550-11-1-0288]
- EPSRC [EP/J012742/1] Funding Source: UKRI
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1057112] Funding Source: National Science Foundation
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.
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