Range-Separated Double-Hybrid Functional from Nonempirical Constraints
نویسندگان
چکیده
منابع مشابه
Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional.
We present a method for obtaining outer-valence quasiparticle excitation energies from a density-functional-theory-based calculation, with an accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with an asymptotically exact and short-range fractional Fock exchange. The functional contains...
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متن کاملElectronic excitations from a linear-response range-separated hybrid scheme
We study linear-response time-dependent density-functional theory (DFT) based on the singledeterminant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT exchange-correlation kernel, for calculating electronic excitation energies of molecular systems. It is an alternative to the more common long-range correction (LC) scheme which...
متن کاملOuter-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett.2012, 109, 226405] as a nonempirical approach to predict the outer-valence electronic structure of molecules with the same accuracy as many-body perturbation theory. Here, we provide a quantitative evaluation of the OT-RSH approach by ex...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.8b00261