[Pw_forum] Are Lowdin charge populations reliable ?

[siva rama krishna]

Dear users,

I am working on a surface catalyzed reaction problem in which I have to
analyze the first elementary step of adsorption.
I am performing a projected density of states (PDOS) analysis for a reactant
molecule adsorbing on a metal surface.
Could some one please tell me if the Lowdin charge populations that arise
out of a PDOS analaysis are reliable ?
To what extent can they be used to draw inferences on charge donation and
acceptance patterns between metal substrate and reactant molecule.

Thanks in advance and Good luck for your work !

Best regards,

Siva Rama Krishna J
Member of Technical staff
Computational Research Laboratories Limited
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090915/b1d5bb66/attachment.html>