화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.6, 2943-2946, 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
The electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory employing local exchange-correlation functionals does not capture this effect and therefore fails to describe charge-transfer excited states correctly. A hybrid method that is qualitatively correct is described. (C) 2003 American Institute of Physics.