화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.9, 4083-4088, 2004
Linear response time-dependent density functional theory for van der Waals coefficients
A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C-6 coefficients of complex atom pairs. We present values of C-6 for dimers of main group atoms and the first row of transition metal atoms. (C) 2004 American Institute of Physics.