Density functional theory for open-shell systems using a local-scaling transformation scheme. II. Euler-Lagrange equation for f(r) versus that for ρ(r)

✍ Scribed by R. L. Pavlov; F. E. Zakhariev; A. I. Delchev; J. Maruani

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 210 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:3<257::aid-qua6>3.0.co;2-v

✦ Synopsis

Following the previous article Part I , we express the total nonrelativistic energy for spin manifolds of open-shell multielectronic systems, within an orbit N Ž . induced by a model wave function MWF ⌿ using a single local-scaling transformation Ž .

Ž . LST as an exact functional of the single-particle density r or, alternatively, of the LST Ž . scalar function f r . We derive the corresponding Euler᎐Lagrange variational equations:

Ž . Ž . one implicit in r , which can be solved iteratively through steps involving f r , and one Ž . Ž . explicit in f r , derived from the total energy as a functional of f r . Both equations fulfill the space and spin symmetries characterizing the system. The problems arising from the specificities of these two highly nonlinear integrodifferential equations are discussed. The