[Pw_forum] Calculation of Fukui function?

[Paolo Giannozzi]

On Dec 11, 2006, at 16:27 , Axel Kohlmeyer wrote:

> On Mon, 11 Dec 2006, Nguyen Ngoc Ha wrote:
>
> NH> Dear PWscf Users!
> NH> I like to calculale Fukui function with PWscf,
> NH> I don't know if PWscf can? Please help me to do that!
>
> if you don't know where to start looking: grep is your friend!

and if you never heard about Fukui functions (I didn't):
google is your friend...
http://www.iupac.org/reports/1999/7110minkin/f.html#frontier_function

> both come up empty, i.e. it is unlikely that
> the code can compute what you want.

one possibility is to compute a system with N and N+delta
electrons and perform a finite-difference derivativation
of the charge density. It can be done using pp.x . Not
sure how well it works.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy