On Friday, June 5, 2009 at 21:02, akohlmey at cmm.chem.upenn.edu wrote:
> On Fri, 2009-06-05 at 18:29 +0800, Hongsheng Zhao wrote:
>> Dear all,
>>
>> I've learned that time dependent density functional theory, but never
>> learned that how to something like temperature dependent density
>> funct
Dear all,
I've learned that time dependent density functional theory, but never learned
that how to something like temperature dependent density functional theory. I
want to know whether it is possible to do temperature dependent density
functional theory within the frame of DFT?
Kind regards
Dear Gabriele,
Thanks for your response.
On Thu, 4 Jun 2009, Gabriele Sclauzero wrote:
> Quoting Manoj Srivastava :
>
> > Dear PWSCF users and developers,
> > I have been trying to do the conductance calculation for the twin
> > boundary of Cu. I compared my results with previously done calcul
On Sat, 2009-06-06 at 00:09 +0800, Hongsheng Zhao wrote:
> By what means/parameters can I apply a finite temperature to my
> system?
set calculation type to 'md' and
check out the documentation of the &ions namelist in pw.x
you can select the thermostatting method and the target
or init
> > what "Temperature dependent DFT" would encompass.
>
> In my mind, all the first principles/ab initio calculations only work
> under 0K, so I want to know whether can I do the first principles/ab
> initio calculations under other temperatures other than 0K, especially
> under some temperat
On Fri, 2009-06-05 at 18:29 +0800, Hongsheng Zhao wrote:
> Dear all,
>
> I've learned that time dependent density functional theory, but never
> learned that how to something like temperature dependent density
> functional theory. I want to know whether it is possible to do
> temperature depen
