On 06/07/2013 19:19, Ben Palmer wrote: > Hi Everyone, > > I'm trying to understand more about smearing. Are all smearing > functions (Dirac, Fermi-Dirac, MP, MV) convoluted with whatever function > is being smeared? > > Thank you > > Ben Palmer > Student at University of Birmingham, UK
Hi Ben, you convolute the density of states with a smearing function, and the end result is that your variational functional (that was the total energy E) becomes a free energy E-TS, with a mathematical relation between smearing and temperature. Have a look at S. de Gironcoli, PRB 51 6773 (1995) for the convolution, and Chap 4 of http://theossrv1.epfl.ch/index.php?n=Main.Theses for the relation between smearing and free energy. nicola > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
