A general justification for hybrid functionals in DFT by means of linear response theory*To the memory of Enrico Clementi, an outstanding human being; in recognition of his pioneering work in quantum chemistry and in tribute to his leadership and long-lasting accomplishments. (11th May 2022)

• Record Type: Journal Article
• Authors: Ludeña, Eduardo V; Torres, F Javier; Rincón, Luis
• Is Part Of: Journal of physics. Volume 34:Number 19(2022)
• Publication Date: 2022-05-11
• Subjects: DFT -- hybrid functionals -- linear response -- OEP -- Görling–Levy PT -- Kohn–Sham PT; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac53d9
• Languages: English
• ISSNs: 0953-8984

Abstract

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.