[Pw_forum] Calculation of Fukui function?

Paolo Giannozzi giannozz at nest.sns.it
Mon Dec 11 17:13:15 CET 2006

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...

> 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 Giannozzi, Democritos and University of Udine, Italy

More information about the users mailing list