Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and Francesco Mauri, "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and ?- quartz", Phys. Rev. B 66, 195107 (2002) Enjoy - SB
On May 5, 2006, at 4:46 PM, Alexander Shaposhnikov wrote: > I want to use pwscf for the calculation of theoretical XES spectra > for some materials (SiO2, Si3N4 and others) > where it is not always possible to use simple model > of one predominant transition type -for example, > in Si L2,3 spectra (transition to Si 2p states) both Si 3S > and Si 3D states make contribution. Even worse, some results indicate > that non-local transitions are also non-negligible. > > So i need to explicitly > calculate dipole matrix element for this transition. > > Could somebody point me to some theoretical background, specific for > planewaves and pseudopotentials? > > Thanks in advance. > > > _______________________________________________ > 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 [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) 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: /pipermail/attachments/20060505/c0767bef/attachment.htm
