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- W2981203312 abstract "Range-separated hybrid functionals with a fitted or tuned global range-separation parameter are frequently used in density functional theory. We here explore the concept of local range separation, i.e., of turning the range-separation parameter into an explicit semilocal density functional. We impose three simple constraints on the local range-separation parameter that are frequently used in density functional construction: uniform density scaling, the homogeneous electron gas limit, and freedom from one-electron self-interaction. We further discuss different ways of how to model the spin dependence in combination with local range separation. We evaluate our local range-separation energy functionals exactly for closed-shell atoms using the previously suggested hypergeneralized gradient approximation for molecules and assess the quality of this approximation. We find a local range-separated hybrid functional that yields accurate binding energies for a set of small molecules." @default.
- W2981203312 created "2019-10-25" @default.
- W2981203312 creator A5003341974 @default.
- W2981203312 creator A5050728873 @default.
- W2981203312 date "2019-10-21" @default.
- W2981203312 modified "2023-10-02" @default.
- W2981203312 title "Exploring local range separation: The role of spin scaling and one-electron self-interaction" @default.
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- W2981203312 doi "https://doi.org/10.1063/1.5121731" @default.
- W2981203312 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31640369" @default.
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