title: Communication: double-hybrid functionals from adiabatic-connection: the QIDH model.
abstract: A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose components are chosen to satisfy several well-known limiting conditions. Its integration leads to DHs containing a single parameter controlling the amount of exact exchange, which is determined by requiring it to depend on the weight of the MP2 correlation contribution. Two new parameter-free DHs functionals are derived in this way, by incorporating the non-empirical PBE and TPSS functionals in the underlying expression. Their extensive testing using the GMTKN30 benchmark indicates that they are in competition with state-of-the-art DHs, yet providing much better self-interaction errors and opening a new avenue towards the design of accurate double-hybrid exchange-correlation functionals departing from the AC integrand.
authors: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
authors: Éric
authors: É
authors: Brémond
authors: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors: Juan Carlos
authors: JC
authors: Sancho-García
authors: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain.
authors: Ángel José
authors: ÁJ
authors: Pérez-Jiménez
authors: Institut de Recherche de Chimie Paris, IRCP CNRS UMR-8247, École Nationale Supérieure de Chimie de Paris, Chimie ParisTech, 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France.
authors: Carlo
authors: C
authors: Adamo