Nonvariational configuration interaction calculations by local scaling method

Abstract:

To first order, the Hartree-Fock one-electron density of a given state of an N-electron system is identical to the exact density. For this reason, an accurate wave function must fulfill the necessary condition of yielding a one-electron density similar to the Hartree-Fock density. For a given configuration interaction (CI) wave function with arbitrary parameters, we have used the local scaling method in order to construct a modified CI wave function which associates a one-electron density exactly the same as the Hartree-Fock density. The resultant nonvariational CI wave function is shown to have an energy comparable to that from the variational CI calculation for the ground state of the helium atom. © 1991 American Institute of Physics.

Año de publicación:

1991

Keywords:

Fuente:

scopus