Iranian Journal of Chemistry

Iranian Journal of Chemistry

Development of new double-hybrids and spin-opposite-scaled range-separated exchange variants for describing electronic properties

Document Type : Original Article

Authors
Niloofar Karimi
Mojtaba Alipour
Department of Chemistry, School of Science, Shiraz University, Shiraz 71946-84795, Iran
10.22036/cr.2024.435339.1228
Abstract
Extension of double-hybrid density functionals to their spin-opposite-scaled and range-separated exchange versions for investigation of both the ground-state and excited-states properties has recently come into spotlight. In this work, we propose new double-hybrid functionals as well as their spin-opposite-scaled and range-separated exchange versions for describing electronic properties. During the derivation of our methods, the role of two factors, namely the ratios of opposite-spin to same-spin absolute and interaction nonlocal correlations as well as various combinations of density functional approximations is of concern. The resulting approximations are devoid of any fitted parameter for both the hybridization of the nonlocal exchange and correlation terms as well as the range-separation parameter. However, we remove the restriction on the employed density functional approximations, where they either can be nonempirical or have already few parameters in their construction. The proposed methods are thoroughly assessed and validated using standard benchmark compilations of wide varieties of properties, yielding further improvements over earlier ones.

Graphical Abstract

Development of new double-hybrids and spin-opposite-scaled range-separated exchange variants for describing electronic properties
Keywords
DFT
double-hybrid
range-separated exchange
spin-opposite-scaling

Subjects

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Iranian Journal of Chemistry
Volume 6, Issue 2 - Serial Number 11
December 2023
Pages 150-159

  • Receive Date 12 January 2024
  • Revise Date 24 March 2024
  • Accept Date 17 April 2024