화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.17, 7783-7796, 2003
Converting Kohn-Sham eigenenergies into electron binding energies
A new accurate scheme for converting the Kohn-Sham eigenenergies into electron binding energies is formulated. The accuracy of the scheme is illustrated in applications to ten atoms and three molecules. (C) 2003 American Institute of Physics.