Accurate semiclassical electronic structure from dimensional singularities
Abstract
A novel semiclassical approach to electronic structure has recently been developed by using 1/ D as an expansion parameter, where D is the dimensionality of space. The first few terms of the series have been determined for two-electron atoms, but give poor numerical results for the energy at D = 3. By taking advantage of some exact properties of the energy as a function of D, we are able to evaluate the major contribution from singularities at D = 1. This improves estimates from the first few terms by three orders of magnitude at D = 3. From the singularity analysis we are also able to show that the correlation energy is nearly linear as a function of 1/ D, in accord with numerical calculation.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- July 1985
- DOI:
- 10.1016/0009-2614(85)85280-5
- Bibcode:
- 1985CPL...118..115D