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

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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

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.

Idioma originalInglés estadounidense
Número de artículo194004
PublicaciónJournal of Physics Condensed Matter
Volumen34
N.º19
Fecha en línea anticipadafeb. 10 2022
DOI
EstadoPublicada - may. 11 2022

Áreas temáticas de ASJC Scopus

  • Ciencia de los materiales (todo)
  • Física de la materia condensada

Palabras claves de autor

  • Concepto

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