SELF-CONSISTENT-FIELD CALCULATIONS USING 2-BODY DENSITY FUNCTIONALS FOR CORRELATION-ENERGY COMPONENT - I - ATOMIC SYSTEMS

Self-consistent field calculations are done using two-body density fun ctionals for the correlation energy. The corresponding functional deri vatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn-Sham ones. The examples studied include atomic systems fr om He to Ar. The values obtained for ionization potentials, electron a ffinities, dipole polarizabilities, and virial ratios from these calcu lations are given, and the effect of exchange is addressed. The result s obtained are in good agreement with experimental values, and are of the same quality as those given by accurate exchange-correlation funct ionals. (C) 1998 John Wiley & Sons, Inc.