TY - JOUR
T1 - A general justification for hybrid functionals in DFT by means of linear response theory
AU - Ludeña, Eduardo V.
AU - Torres, F. Javier
AU - Rincón, Luis
N1 - © 2022 IOP Publishing Ltd.
PY - 2022/5/11
Y1 - 2022/5/11
N2 - 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.
AB - 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.
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U2 - 10.1088/1361-648X/ac53d9
DO - 10.1088/1361-648X/ac53d9
M3 - Research Article
C2 - 35144254
SN - 0953-8984
VL - 34
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 19
M1 - 194004
ER -