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International Journal of Quantum Chemistry
Article . 2014 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2013
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Double hybrid density‐functional theory using the coulomb‐attenuating method

Authors: Cornaton, Yann; Fromager, Emmanuel;

Double hybrid density‐functional theory using the coulomb‐attenuating method

Abstract

A double hybrid approximation using the Coulomb‐attenuating method (CAM‐DH) is derived within range‐separated density‐functional perturbation theory, in the spirit of a recent work by Cornaton et al. (Phys. Rev. A 2013, 88, 022516). The energy expression recovered through second order is linear in the parameters α and β that control the Coulomb attenuation. The method has been tested within the local density approximation on a small test set consisting of rare‐gas and alkaline‐earth‐metal dimers as well as diatomics with single, double, and triple bonds. In this context, the semiempirical α = 0.19 and β = 0.46 parameters, which were optimized for the hybrid CAM‐B3LYP functional, do not provide accurate interaction and total energies. Using semilocal functionals with density scaling, which was neglected in this work, may lead to different conclusions. Calibration studies on a larger test set would be necessary at this point. This is left for future work. Finally, we propose as a perspective, an alternative CAM‐DH approach that relies on the perturbation expansion of a partially long‐range‐interacting wavefunction. In this case, the energy is not linear anymore in α and β. Work is in progress in this direction. © 2014 Wiley Periodicals, Inc.

Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
27
Top 10%
Average
Top 10%
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bronze