<div dir="ltr">great reply, thanks a lot, lot of things found from your data dear Samuel B. Trickey.<div>Stay blessed. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Apr 19, 2020 at 12:08 AM Sam Trickey <<a href="mailto:trickey@qtp.ufl.edu">trickey@qtp.ufl.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Regarding the question of temperature effects, let me add some<br>
remarks about electronic temperature.<br>
<br>
Under diverse circumstances (e.g. laser heating) it is possible<br>
for the electrons and phonons to have very different temperatures<br>
for experimentally meaningfully long times. Of course it also is<br>
possible for the two populations to be at equilibrium at a temperature<br>
that is high with respect to some important criterion.<br>
<br>
In either case, finite-temperature or free-energy DFT can<br>
be important for calculation. Free energy DFT has been known since<br>
Mermin's paper in 1965. Superficially, the computation looks like a<br>
ground-state Kohn-Sham equation with non-integer Fermi-Dirac <br>
approximations.<br>
Often that superficial resemblance has led people to implement calculations<br>
by taking an ordinary ground state XC functional, e.g. PBE, and stuffing in<br>
a finite-T density. For comparatively low electronic temperatures, up to<br>
several thousand Kelvin (i.e. about 0.75 eV) perhaps, that is reasonably<br>
OK for equations of state, conductivity, etc. Above that it is<br>
not OK (despite some expert opinion to the contrary) and one<br>
should use exchange-correlation free energy density functional <br>
approximations.<br>
<br>
Our group has worked very intensely on this problem. Details are in<br>
<br>
"Status of free-energy representations for the homogeneous electron gas"<br>
V.V. Karasiev, S.B. Trickey, and J.W. Dufty, Phys. Rev. B 99, 195134 (2019)<br>
<br>
"Nonempirical Semi-local Free-Energy Density Functional for Matter Under <br>
Extreme Conditions:<br>
V.V. Karasiev, J.W. Dufty, and S.B. Trickey, Phys. Rev. Lett. 120, <br>
076401 (2018)<br>
<br>
"Importance of Finite-temperature Exchange-correlation for Warm Dense <br>
Matter Calculations"<br>
V.V. Karasiev, L. Calder\'in, and S.B. Trickey, Phys. Rev. E 93, 063207 <br>
(2016)<br>
<br>
"Accurate Homogeneous Electron Gas Exchange-correlation Free Energy for <br>
Local Spin-density Calculations"<br>
V.V. Karasiev, T. Sjostrom, J. Dufty, and S.B. Trickey, Phys. Rev. Lett. <br>
112, 076403 (2014)<br>
<br>
"Innovations in Finite-Temperature Density Functionals"<br>
V.V. Karasiev, T. Sjostrom, D.Chakraborty, J.W. Dufty, F.E. Harris, K. <br>
Runge, and S.B. Trickey, in "Frontiers and Challenges in Warm Dense <br>
Matter", F. Graziani et al. eds., (Springer, Heidelberg, 2014) 61-85.<br>
<br>
References to the other literature are in our papers. All of them are <br>
downloadable from <a href="http://www.qtp.ufl.edu/ofdft" rel="noreferrer" target="_blank">www.qtp.ufl.edu/ofdft</a><br>
<br>
Also, some time ago Andreas G\"orling and colleagues at Erlangen worked <br>
out finite-T exact exchange and gave examples<br>
M. Greiner, P. Carrier, and A. G\"orling<br>
Phys. Rev. B 81, 155119 [12 pp] (2010)<br>
and more recently Andreas and his student Trushin have applied it to <br>
topological phase transitions<br>
Egor Trushin and Andreas G\"orling<br>
Phys. Rev. Lett. 120, 146401 [5 pp] (2018)<br>
<br>
Perhaps this will be helpful.<br>
<br>
Peace, Sam<br>
<br>
<br>
On 4/18/2020 11:42 AM, Peter Blaha wrote:<br>
> [External Email]<br>
><br>
> If you are lucky, yes, but in general, the answer is NO !!!<br>
><br>
> The lattice parameter is only a "mean value", and is a "prerequisite"<br>
> for a finit temp calculation.<br>
><br>
> But think about: what means "Termperature" ?<br>
><br>
> It vibrations, which are excited more or less with T. The atoms move<br>
> around heavily and this can be even anisotropic.<br>
> And one measures basically an average of a certain quantity while the<br>
> atoms are vibrating around.<br>
><br>
> Calculating phonons gives you entropy and free energies;<br>
> Doing properties with temperature dependent average displacements gives<br>
> you properties at finite T.<br>
><br>
> One example: Physical Review B, 98 (2018), S. 235205.<br>
><br>
><br>
> Am 18.04.2020 um 15:33 schrieb Dr. K. C. Bhamu:<br>
>> Dear Experts,<br>
>><br>
>> Could you please confirm that if I have temperature dependent lattice<br>
>> parameters, from DFT calculation, then whatever properties like band,<br>
>> phonon, elastic, ... , I compute will be considered as temperature<br>
>> dependent ?<br>
>> Yes, ionic positions should be relaxed what I know.<br>
>> My own answer would be yes for this query but I need a confirmation.<br>
>><br>
>> It would be a help from computational resources point of view. I do not<br>
>> want to test the calculation and see the the difference as system is<br>
>> more computational time demanding.<br>
>><br>
>> Thank you very much.<br>
>><br>
>> Regards<br>
>> Bhamu<br>
>><br>
>><br>
>><br>
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-- <br>
Samuel B. Trickey<br>
QTP, Depts. of Physics and Chemistry<br>
2324 New Physics Building<br>
Box 118435<br>
Univ. of Florida<br>
Gainesville, FL 32611-8435<br>
Vox: 352-392-1597 (receptionist)<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Dr. G. Murtaza<br>Assistant Professor <br>Centre for Advanced Studies in Physics, 1-Church road<br>G.C University, Lahore, Pakistan.<br>Mobile# +92-3214263536<br>Office# +92(42)99210938, Ext. 120<br></div></div>