Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

We recently derived a new and simple route to the determination of the range-separation parameter in range-separated exchange hybrid and double-hybrid density functionals by imposing an additional constraint to the exchange-correlation energy to recover the total energy of the hydrogen atom [Brémond...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-06, Vol.152 (24), p.244124-244124
Main Authors: Brémond, Éric, Pérez-Jiménez, Ángel José, Sancho-García, Juan Carlos, Adamo, Carlo
Format: Article
Language:English
Subjects:
Density functional theory
Exchanging
Hydrogen-based energy
Ionization potentials
Parameters
Physics
Route selection
Separation
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Summary:We recently derived a new and simple route to the determination of the range-separation parameter in range-separated exchange hybrid and double-hybrid density functionals by imposing an additional constraint to the exchange-correlation energy to recover the total energy of the hydrogen atom [Brémond et al., J. Chem. Phys. 15, 201102 (2019)]. Here, we thoroughly assess this choice by statistically comparing the derived values of the range-separation parameters to the ones obtained using the optimal tuning (OT) approach. We show that both approaches closely agree, thus, confirming the reliability of ours. We demonstrate that it provides very close performances in the computation of properties particularly prone to the one- and many-electron self-interaction errors (i.e., ionization potentials). Our approach arises as an alternative to the OT procedure, conserving the accuracy and efficiency of a standard Kohn–Sham approach to density-functional theory computation.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0010976