[Pw_forum] Are Lowdin charge populations reliable ?

[Stefano de Gironcoli]

As any atom-in-solid charge partitioning Lowdin method is somehow 
arbitrary, and gives only semi-quantitative trends.
Variations of just fractions of % are insignificant while variations of 
several % are more reliable..
just apply common sense and do not over-emphasizes small details.
Notice also that due to incompleteness of the atomic-orbital basis-set 
used in the decomposition the number of electrons in the PDOS does not 
equals exactly the total number of electrons in the system.

Hope this helps,
stefano de Gironcoli - SISSA and DEMOCRITOS

siva rama krishna wrote:
> 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
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