Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Derk P. Kooi; Paola Gori-Giorgi

doi:10.1007/s00214-018-2354-5

Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Derk P. Kooi, Paola Gori-Giorgi^*

^*Corresponding author for this work

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Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Interpolating the exchange–correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased toward the weakly correlated regime. These interpolations can be performed at the global (integrated over all spaces) or at the local level, using energy densities. Many features of the relevant energy densities as well as several different ways to construct these interpolations, including comparisons between global and local variants, are investigated here for the analytically solvable Hooke’s atom series, which allows for an exploration of different correlation regimes. We also analyze different ways to define the correlation kinetic energy density, focusing on the peak in the kinetic correlation potential.

Original language	English
Article number	166
Pages (from-to)	1-12
Number of pages	12
Journal	Theoretical Chemistry Accounts
Volume	137
Issue number	12
Early online date	3 Nov 2018
DOIs	https://doi.org/10.1007/s00214-018-2354-5
Publication status	Published - Dec 2018

Funding

Acknowledgements Financial support from European Research Council under H2020/ERC Consolidator Grant corr-DFT (Grant Number 648932) is acknowledged. We thank S. Giarusso and S. Vuckovic for insightful discussions.

Funders	Funder number
Horizon 2020 Framework Programme	648932
European Research Council

Keywords

Density functional theory
Electronic correlation
Exchange–correlation functionals

UN SDGs

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abstract = "Interpolating the exchange–correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased toward the weakly correlated regime. These interpolations can be performed at the global (integrated over all spaces) or at the local level, using energy densities. Many features of the relevant energy densities as well as several different ways to construct these interpolations, including comparisons between global and local variants, are investigated here for the analytically solvable Hooke{\textquoteright}s atom series, which allows for an exploration of different correlation regimes. We also analyze different ways to define the correlation kinetic energy density, focusing on the peak in the kinetic correlation potential.",

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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Abstract

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