A general justification for hybrid functionals in DFT by means of linear response theory

Eduardo V. Ludeña, F. Javier Torres, Luis Rincón

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Article number194004
JournalJournal of Physics Condensed Matter
Volume34
Issue number19
Early online dateFeb 10 2022
DOIs
StatePublished - May 11 2022

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Author Keywords

  • Concept
  • DFT
  • Hybrid Functionals
  • Linear Scaling

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