Range-separated hybrid density functionals made simple

In this communication, we present a new and simple route to derive range-separated exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In line with our previous developments [Brémond et al., J. Chem. Theory Comput. 14, 4052 (2018)], we show that by imposing an addi...

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Bibliographic Details
Published in:The Journal of chemical physics 2019-05, Vol.150 (20), p.201102-201102
Main Authors: Brémond, Éric, Pérez-Jiménez, Ángel José, Sancho-García, Juan Carlos, Adamo, Carlo
Format: Article
Language:English
Subjects:
Density
Exchanging
Hydrogen-based energy
Ionization potentials
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Summary:In this communication, we present a new and simple route to derive range-separated exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In line with our previous developments [Brémond et al., J. Chem. Theory Comput. 14, 4052 (2018)], we show that by imposing an additional physical constraint to the exchange-correlation energy, i.e., by enforcing to reproduce the total energy of the hydrogen atom, we are able to generalize the nonempirical determination of the range-separation parameter to a family of RSX hybrid density functionals. The success of the resulting models is illustrated by an accurate modeling of several molecular systems and properties, like ionization potentials, particularly prone to the one- and many-electron self-interaction errors.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5097164