raman spectra depend on temperature through: 1) Bose occupation factors; 2) the dependence of frequencies on T; 3) the dependence of polarizabilities and their derivatives on T. I presume that (3) is very small, and I am not aware of any attempt to account of suche an effect; 2) is a standard anharmonic effect that can be approximately accounted for in a number of ways, such as e.g. the quasi-harmonic approximation; 1) is a trivial application of textbook formulas. HTE - Stefano B.
On Sep 2, 2009, at 7:48 AM, ??? wrote: > Dear QE users: > > Anybody knows how to control the temperature of Raman > spectra calculation? Is it 0 k by default? > > best > > > Yongduo Liu > > University of California, Los Angeles > > MSE > > ??+??+?? ??????,??MSN????! ????? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment.htm
