About the relation of electron–electron interaction potentials with exchange and correlation functionals

Adrián Gómez Pueyo and Alberto Castro, European Physics Journal B 91, 105 (2018)

We investigate, numerically, the possibility of associating to each approximation to the exchange-and-correlation functional in density-functional theory (DFT), an optimal electron–electron interaction potential for which it performs best. The fundamental theorems of density-functional theory (DFT) make no assumption about the precise form of the electron–electron interaction: to each possible electron–electron interaction corresponds an exchange-and-correlation functional. This fact suggests the opposite question: given some functional of the density, is there any electron–electron interaction for which it is the exact exchange-and-correlation functional? And, if not, what is the interaction for which the functional produces the best results? Within the context of lattice DFT, we study these questions by working on the one-dimensional Hubbard chain. The idea of associating an optimal interaction potential to each approximation to the exchange and correlation functionals suggests, finally, a procedure to optimise parameterised families of functionals: find that one whose associated interaction most closely resembles the real one.

We investigate, numerically, the possibility of associating to each approximation to the exchange-and-correlation functional in density-functional theory (DFT), an optimal electron–electron interaction potential for which it performs best. The fundamental theorems of density-functional theory (DFT) make no assumption about the precise form of the electron–electron interaction: to each possible electron–electron interaction corresponds an exchange-and-correlation functional. This fact suggests the opposite question: given some functional of the density, is there any electron–electron interaction for which it is the exact exchange-and-correlation functional? And, if not, what is the interaction for which the functional produces the best results? Within the context of lattice DFT, we study these questions by working on the one-dimensional Hubbard chain. The idea of associating an optimal interaction potential to each approximation to the exchange and correlation functionals suggests, finally, a procedure to optimise parameterised families of functionals: find that one whose associated interaction most closely resembles the real one.