Abstract
In the present work, resorting to linear response theory, we examine the plausibility of postulating Kohn-Sham (KS)-type equations which contain, by definition, an effective hybrid potential made up by some arbitrary mixture of local and non-local terms. In this way a general justification for the construction of hybrid functionals is provided without resorting to arguments based on the adiabatic connection, the generalized KS theory or the Levy's constrained search (or its variations). In particular, we examine the cases of single-hybrid functionals, derived from non-local exchange and of double-hybrid functionals, emerging from non-local second-order expressions obtained from the KS perturbation theory. A further generalization for higher-order hybrid functionals is also included.
Original language | English (US) |
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Article number | 194004 |
Journal | Journal of Physics Condensed Matter |
Volume | 34 |
Issue number | 19 |
Early online date | Feb 10 2022 |
DOIs | |
State | Published - May 11 2022 |
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
Author Keywords
- Concept
- DFT
- Hybrid Functionals
- Linear Scaling