Springer, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 1-3(114), p. 124-128, 2005
DOI: 10.1007/s00214-005-0652-1
Full text: Unavailable
Using classical electrostatics, the total effective integrated charge-density function is calculated for Be and Ne using the multiplicative potentials derived from (1) Hartree and (2) Hartree-Fock approximation to quantal density functional theory (3) exchange-only optimized effective potential and (4) Kohn-Sham exchange-correlation potential using the quantum Monte Carlo density. The evolution of effective integrated charge-density function for these atoms is examined as the electron correlation is built up stepwise from its absence to the stage of its near complete presence. These results provide a deeper understanding of the Kohn-Sham exchange-correlation potential in terms the correspondingly defined integrated charge-density functions based on the Poisson equation.