Re: [Wien] calculation of electron-phonon coupling constant
With the telnes3 module you can calculate core-loss including relativistic effects and q-dependency. Eventually core-hole calculations are necessary. With the optic module also VLEED can be simulated. Standard problems of DFT (gap, missing excitonic effects) are of course present and can be partly overcome using DFT+U, mBJ, or hybrid-DFT; or even GW and BSE - which are unfortunately very expensive. Regards Peter Blaha Am 19.08.2022 um 10:43 schrieb Mathew Peet: Dear Peter, What's the possibility of and state of the art for calculation of energy loss spectra for electron microscopy? Best wishes, Mathew ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
Re: [Wien] calculation of electron-phonon coupling constant
Dear Matthew, I suggest that you better define your question. * Do you mean core losses, near-edge or extended, low loss, aloof spectroscopy or phonons? * Do you mean local and/or single atom as in STEM, or averaged? * Are you asking about ALCHEMI & simulations with dynamical terms being included? * Do you mean momentum-resolved or similar higher-level methods? * Are you thinking about cryo-EM conditions for proteins or similar? * Other, which I did not think of... EELS is a big topic. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Fri, Aug 19, 2022, 3:43 AM Mathew Peet wrote: > Dear Peter, > > What's the possibility of and state of the art for calculation of energy > loss spectra for electron microscopy? > > Best wishes, > > Mathew > > > ___ > 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 > ___ 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
Re: [Wien] calculation of electron-phonon coupling constant
Dear Peter, What's the possibility of and state of the art for calculation of energy loss spectra for electron microscopy? Best wishes, Mathew ___ 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
Re: [Wien] calculation of electron-phonon coupling constant
Well, it was 20 years ago when I did such RMTA calculations and I cannot really remember all details. For the phase shift you have to look up the formulae and also for N1(1) I do at the moment not fully understand the details as given in the paper you cited. But for sure, all those quantities can be obtained with some modifications in atpar.f, which is part of lapw1. My most severe problem: In the paper you quote, the DOS is clearly a DOS of an insulator. And thus N(EF)=0, and NO superconductivity. I do not understand how they come to a finite N(EF). If superconductivity was measured experimentally, it must be due to non-stoichiometry (vacancies,..), which makes it a metal. I just see that the experimental paper even has a Sr3-xSnO formulae in the title. Am 18.08.2022 um 16:15 schrieb zhouchao via Wien: Dear Users of Wien2k I want to continue to ask about the calculation of electron ion scattering matrix element < I^2 >. As I can find some details in the https://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant. But I still have some problem. 1.What is the atpar.f? Need to recompile lapw1, or is it just an input file？ 2.As can be described by RMTA, the WIEN2K OUTPUT can get what quantities？ What are the quantities that still need to be calculated？The quantity required is:δl,Nl,Nl(1),EF,N(EF). The EF,N(EF) and Nl may easily get from DOS calculation. But how to get Nl(1) and δl. As the fomula can be described in https://doi.org/10.1016/j.jallcom.2017.09.299. Zhou Chao ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
