Local and Global Interpolations Along the Adiabatic Connection of DFT: a Study at Different Correlation Regimes

Overview

Journal Theor Chem Acc

Publisher Springer

Date 2018 Nov 23

PMID 30464722

Citations 4

Authors

Derk P Kooi

Paola Gori-Giorgi

Affiliations

Soon will be listed here.

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.

Citing Articles

Semilocal Meta-GGA Exchange-Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations.

Jana S, Smiga S, Constantin L, Samal P J Phys Chem A. 2023; 127(41):8685-8697.

PMID: 37811903 PMC: 10591512. DOI: 10.1021/acs.jpca.3c03976.

Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.

Smiga S, Della Sala F, Gori-Giorgi P, Fabiano E J Chem Theory Comput. 2022; 18(10):5936-5947.

PMID: 36094908 PMC: 9558377. DOI: 10.1021/acs.jctc.2c00352.

Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations.

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PMID: 32559078 PMC: 7588043. DOI: 10.1021/acs.jctc.0c00328.

Exchange-Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond.

Giarrusso S, Gori-Giorgi P J Phys Chem A. 2020; 124(12):2473-2482.

PMID: 32118422 PMC: 7104238. DOI: 10.1021/acs.jpca.9b10538.

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