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 |
|---|---|
| Article number | 194004 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 34 |
| Issue number | 19 |
| DOIs | |
| State | Published - 11 May 2022 |
Keywords
- DFT
- Görling-Levy PT
- Kohn-Sham PT
- OEP
- hybrid functionals
- linear response
Fingerprint
Dive into the research topics of 'A general justification for hybrid functionals in DFT by means of linear response theory'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver