Publication

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Eric Albert Georges Bremond
2014
Journal Articles

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. (C) 2014 AIP Publishing LLC.

Official source

https://infoscience.epfl.ch/entities/publication/58ec8d45-296d-4644-864d-4bb183ca5c10

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Eric Albert Georges Bremond
2014
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/58ec8d45-296d-4644-864d-4bb183ca5c10

About this result

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

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Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

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