2009/07/31 by Zhenfei Liu, Kieron Burke · 30 citations
Chemical Engineering · Materials Science · Mathematics · Physics and Astronomy · #Adiabatic process #Adiabatic theorem #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #Catalysis and Oxidation Reactions #Computer science #Connection (principal bundle) #Density functional theory #Electron #Geometry #Machine Learning in Materials Science #Mathematics #Physics #Quantum mechanics #Statistical physics #cond-mat.other
paper · pdf · doi:10.1063/1.3239472
published in The Journal of Chemical Physics 131(12), 124124 (American Institute of Physics) · 4 figures, has been published in J. Chem. Phys
openalex publication_date 2009/09/28 · arxiv created 2009/10/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Modern density functional theory (DFT) calculations employ the Kohn-Sham system of noninteracting electrons as a reference, with all complications buried in the exchange-correlation energy (E(XC)). The adiabatic connection formula gives an exact expression for E(XC). 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 DFT and constructing approximate functionals.