great reply, thanks a lot, lot of things found from your data dear Samuel B. Trickey. Stay blessed.
On Sun, Apr 19, 2020 at 12:08 AM Sam Trickey <tric...@qtp.ufl.edu> wrote: > Regarding the question of temperature effects, let me add some > remarks about electronic temperature. > > Under diverse circumstances (e.g. laser heating) it is possible > for the electrons and phonons to have very different temperatures > for experimentally meaningfully long times. Of course it also is > possible for the two populations to be at equilibrium at a temperature > that is high with respect to some important criterion. > > In either case, finite-temperature or free-energy DFT can > be important for calculation. Free energy DFT has been known since > Mermin's paper in 1965. Superficially, the computation looks like a > ground-state Kohn-Sham equation with non-integer Fermi-Dirac > approximations. > Often that superficial resemblance has led people to implement calculations > by taking an ordinary ground state XC functional, e.g. PBE, and stuffing in > a finite-T density. For comparatively low electronic temperatures, up to > several thousand Kelvin (i.e. about 0.75 eV) perhaps, that is reasonably > OK for equations of state, conductivity, etc. Above that it is > not OK (despite some expert opinion to the contrary) and one > should use exchange-correlation free energy density functional > approximations. > > Our group has worked very intensely on this problem. Details are in > > "Status of free-energy representations for the homogeneous electron gas" > V.V. Karasiev, S.B. Trickey, and J.W. Dufty, Phys. Rev. B 99, 195134 (2019) > > "Nonempirical Semi-local Free-Energy Density Functional for Matter Under > Extreme Conditions: > V.V. Karasiev, J.W. Dufty, and S.B. Trickey, Phys. Rev. Lett. 120, > 076401 (2018) > > "Importance of Finite-temperature Exchange-correlation for Warm Dense > Matter Calculations" > V.V. Karasiev, L. Calder\'in, and S.B. Trickey, Phys. Rev. E 93, 063207 > (2016) > > "Accurate Homogeneous Electron Gas Exchange-correlation Free Energy for > Local Spin-density Calculations" > V.V. Karasiev, T. Sjostrom, J. Dufty, and S.B. Trickey, Phys. Rev. Lett. > 112, 076403 (2014) > > "Innovations in Finite-Temperature Density Functionals" > V.V. Karasiev, T. Sjostrom, D.Chakraborty, J.W. Dufty, F.E. Harris, K. > Runge, and S.B. Trickey, in "Frontiers and Challenges in Warm Dense > Matter", F. Graziani et al. eds., (Springer, Heidelberg, 2014) 61-85. > > References to the other literature are in our papers. All of them are > downloadable from www.qtp.ufl.edu/ofdft > > Also, some time ago Andreas G\"orling and colleagues at Erlangen worked > out finite-T exact exchange and gave examples > M. Greiner, P. Carrier, and A. G\"orling > Phys. Rev. B 81, 155119 [12 pp] (2010) > and more recently Andreas and his student Trushin have applied it to > topological phase transitions > Egor Trushin and Andreas G\"orling > Phys. Rev. Lett. 120, 146401 [5 pp] (2018) > > Perhaps this will be helpful. > > Peace, Sam > > > On 4/18/2020 11:42 AM, Peter Blaha wrote: > > [External Email] > > > > If you are lucky, yes, but in general, the answer is NO !!! > > > > The lattice parameter is only a "mean value", and is a "prerequisite" > > for a finit temp calculation. > > > > But think about: what means "Termperature" ? > > > > It vibrations, which are excited more or less with T. The atoms move > > around heavily and this can be even anisotropic. > > And one measures basically an average of a certain quantity while the > > atoms are vibrating around. > > > > Calculating phonons gives you entropy and free energies; > > Doing properties with temperature dependent average displacements gives > > you properties at finite T. > > > > One example: Physical Review B, 98 (2018), S. 235205. > > > > > > Am 18.04.2020 um 15:33 schrieb Dr. K. C. Bhamu: > >> Dear Experts, > >> > >> Could you please confirm that if I have temperature dependent lattice > >> parameters, from DFT calculation, then whatever properties like band, > >> phonon, elastic, ... , I compute will be considered as temperature > >> dependent ? > >> Yes, ionic positions should be relaxed what I know. > >> My own answer would be yes for this query but I need a confirmation. > >> > >> It would be a help from computational resources point of view. I do not > >> want to test the calculation and see the the difference as system is > >> more computational time demanding. > >> > >> Thank you very much. > >> > >> Regards > >> Bhamu > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=OXDD9F14PPphtuS-fwtV0KHjOUCxxklnWsyi72Z0-BE&e= > >> > >> SEARCH the MAILING-LIST at: > >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=TCXpiFspGc8XyLY0qnTjPaEYsG8OmJ2g0uEst0HEc8E&e= > >> > > > > -- > > > -------------------------------------------------------------------------- > > > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at WIEN2k: > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=pUzm2mh-201xrsYNG_FU-E45EDi54NMkjTpknprLg6U&e= > > WWW: > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=sQfWO6PXP8uEwg_uLv32L_0QgBDYiFd83vedwHRqclI&e= > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=OXDD9F14PPphtuS-fwtV0KHjOUCxxklnWsyi72Z0-BE&e= > > > > SEARCH the MAILING-LIST at: > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=sJ6xIWYx-zLMB3EPkvcnVg&r=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE&m=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU&s=TCXpiFspGc8XyLY0qnTjPaEYsG8OmJ2g0uEst0HEc8E&e= > > -- > Samuel B. Trickey > QTP, Depts. of Physics and Chemistry > 2324 New Physics Building > Box 118435 > Univ. of Florida > Gainesville, FL 32611-8435 > Vox: 352-392-1597 (receptionist) > Vox: 352-392-6978 (direct) > Fax: 352-392-8722 > http://www.qtp.ufl.edu/~trickey > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120
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