Adiabatic Connection for Strictly-Correlated Electrons

Abstract

Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives an exact expression for Exc. We consider DFT calculations that instead employ a reference of strictly-correlated electrons. We define a "decorrelation energy" that relates this reference to the real system, and derive the corresponding adiabatic connection formula. We illustrate this theory in three situations, namely the uniform electron gas, Hooke's atom, and the stretched hydrogen molecule. The adiabatic connection for strictly-correlated electrons provides an alternative perspective for understanding density functional theory and constructing approximate functionals.

4 figures, has been published in J. Chem. Phys

References in corpus (5)

• Describing static correlation in bond dissociation by Kohn-Sham density functional theory
• Adiabatic connection from accurate wavefunction calculations
• Adiabatic Connection in the Low-Density Limit
• Accurate Adiabatic Connection Curve Beyond the Physical Interaction Strength
• Intracule densities in the strong-interaction limit of density functional theory

Cited by in corpus (13)

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• Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry
• Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
• The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives
• Restoring size consistency of approximate functionals constructed from the adiabatic connection
• Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems
• Connection formulas for thermal density functional theory
• Energy Density Functionals From the Strong-Coupling Limit Applied to the Anions of the He Isoelectronic Series
• Adiabatic connection at negative coupling strengths
• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals