Year: 2019
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.5097164
Institutions: Centre National de la Recherche Scientifique, Chimie ParisTech - PSL, Institut Universitaire de France, ParisTech, Université Paris Sciences et Lettres, Sorbonne Paris Cité, Interfaces Traitements Organisation et Dynamique des Systèmes, Chimie Biologique pour le Vivant, Université Paris Diderot, Institute of Chemistry for Life and Health Sciences, University of Alicante
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
Funder: Agence Nationale de la Recherche
OpenAlex ID: W2947837765