Local-scaling transformations and the direct determination of Kohn-Sham orbitals and potentials for beryllium

Abstract:

Local-scaling transformations are used in the present work to obtain accurate Kohn-Sham 1s and 2s orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn-Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn-Sham potential and analyze it in terms of its exchange-only and correlation contributions. © 1995 American Institute of Physics.

Año de publicación:

1995

Keywords:

Fuente:

scopus