Abstract
A previously developed method for self-consistent-field density-functional calculations involving a variational fit to the charge density is generalized to the case in which the total (electronic plus nuclear) Coulomb potential is fit. Previously the total energy was viewed as a functional of the exact and fitted charge density. The energy expression was modified to be correct when while at the same time allowing to be obtained variationally through . Herein an expression for , where is the fit to the Coulomb potential, is derived with similar properties. In particular, can be determined variationally through . In various linear-combination-of-atomic-orbitals calculations on atomic neon, the superiority of variational over conventional least-squares-fitting methods is demonstrated.
- Received 18 May 1981
DOI:https://doi.org/10.1103/PhysRevA.25.88
©1982 American Physical Society