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Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

preprint
submitted on 12.02.2019 and posted on 13.02.2019 by Stefan Vuckovic
Inspired by the exact form of the strongly interacting limit of density functional theory, Vuckovic and Gori Giorgi have recently proposed [J. Phys. Chem. Lett. 2017, 8, 2799] the multiple radii functional (MRF), a new framework for the construction of exchange-correlation (xc) energy approximations able to describe strong correlation electronic effects. To facilitate the construction of improved approximations based on the MRF functional, in the present work we use reverse engineering strategies to reveal the forms of the MRF functional which reproduce the exact xc functional for small atoms. We also develop a procedure that allows the MRF functional to be built on the top of exact exchange. Using the adiabatic connection representation of the xc functional, we also investigate routes for the construction of the correlation functional by combining information from the physical, weakly and strongly interacting regimes. We highlight the advantages of this approach over previous adiabatic connection-based approaches for the treatment of strong correlation and discuss how it can be used for recovering the presently missing kinetic component of the correlation energy in the MRF framework.

Funding

Accurate Density Functional Theory Framework for all correlation regimes

Netherlands Organisation for Scientific Research

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History

Email Address of Submitting Author

stefanvuckovic1@gmail.com

Institution

University of California Irvine

Country

USA

ORCID For Submitting Author

0000-0002-0768-9176

Declaration of Conflict of Interest

no conflict of interest

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