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

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Resumen

  • 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.

Área temática

  • Fin de la pobreza

autores

  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Eduardo V. Ludeña
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    F Javier Torres
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    Luis Rincon

Publicado en

  • Journal of Physics Condensed Matter Revistas

fecha de publicación

  • mayo 11, 2022

Identidad

Identificador de objeto digital (DOI)

  • https://doi.org/10.1088/1361-648x/ac53d9

Identificador único PubMed

  • 35144254

Información adicional de documento

Volumen

  • 34

Cuestión

  • 19