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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes
Derk P Kooi1, Paola Gori-Giorgi1
1Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
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.
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