[Pw_forum] Calculation of Fukui function?

Stefano Baroni baroni at sissa.it
Tue Dec 12 08:21:48 CET 2006

On Dec 11, 2006, at 5:13 PM, Paolo Giannozzi wrote:

> 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

I may have totally misunderstood the obscure definition of the "Fukui  
function" (which, by the way I too never heard about before) given  
above, but it seems to me that it is simply (or it is simply related  
to) the local density of states at the Fermi energy. If this is the  
case, doesn't any tool in pp.x or elsewhere already calculate that?


Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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