It is proposed to extend a dimensional scaling treatment to multielectron atoms and molecules, by recasting conventional electronic structure calculations to incorporate the properties exactly calculable in limits of dimension D one and infinity. In the two electron atom such a treatment leads to accurate electronic energies, and from this perspective the poor performance of conventional methods is chiefly due to failure to conform to the dimensional limits. Correlation energy is nearly linear in inverse dimension; the Hatree-Fock treatment can be modified to become exact in the infinite dimension limit and this modification accounts for most of the correlation energy in the three dimensional case.

Agency
National Science Foundation (NSF)
Institute
Division of Physics (PHY)
Type
Standard Grant (Standard)
Application #
8911958
Program Officer
name not available
Project Start
Project End
Budget Start
1989-08-01
Budget End
1991-01-31
Support Year
Fiscal Year
1989
Total Cost
$43,000
Indirect Cost
Name
Harvard University
Department
Type
DUNS #
City
Cambridge
State
MA
Country
United States
Zip Code
02138