[Wien] Limits for hybrid mixing coefficients

[Laurence Marks]

The exact-exchange term in the hybrids is strictly speaking element
dependent, a bit like U (in LDA/GGA+U) but hopefully less dependent
upon the environment. I wonder if there are some limits that one can
(physically) place on it, for instance that it should go to 1 (or 1/2
say) as the occupancy of a d-level (or f) goes to zero?

Any comments from anyone.

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.