>Dear All, > I am interested in using XSpectra in QE to do some hybrid >functional XANES calculations. Some hybrid functionals such as B3LYP, HSE, >and PBE0 have been implemented in QE and I am wondering if these >functionals can be used to do XANES calculations? Thanks.
Currently hybrid funtionals are not implemented. I planned to do it as soon as I have time (and I do not have a lot of time, unfortunately). M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
