화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.15, 6935-6938, 2002
Current density in exchange-correlation functionals: Application to atomic states
An old and yet unsolved problem in density-functional theory is the strong dependence of degenerate open-shell atomic energies on the occupancy of the atomic orbitals. This arises from the fact that degenerate atomic orbitals of different m(l) do not have equivalent densities. Approximate density functionals therefore give energies depending strongly on which orbitals are occupied. This problem is solved in the present work by incorporating current density into the calculations using a current-density dependent functional previously published by the author.