Multiconfiguration Pair-Density Functional Theory

Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as zero-order function, than weakly and of spin densities do not accurately predict energies many systems when one uses wave functions symmetry. Furthermore, adding correlation to reference energy can lead double counting electron correlation. Multiconfiguration pair-density (MC-PDFT) overcomes both obstacles, second by calculating quantum mechanical part electronic entirely functional, first using total on-top pair rather densities. This allows calculate efficiently suitable function. article reviews MC-PDFT related background information.