Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 20, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5097164
Keywords
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Funding
- ANR (Agence Nationale de la Recherche) through Labex SEAM (Science and Engineering for Advanced Materials and devices) [ANR 11 LABX 086, ANR 11 IDEX 05 02]
- CGI (Commissariat A l'Investissement d'Avenir) through Labex SEAM (Science and Engineering for Advanced Materials and devices) [ANR 11 LABX 086, ANR 11 IDEX 05 02]
- GENCI-CINES [AP010810360, A0040810359]
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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 [Bremond 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. Published under license by AIP Publishing.
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