Current Status of Computer Simulation of Glass. Will DFT replace force-field methods? Auteur(s): Kob W.
Conférence invité: Expert Panel on Computer Simulation of Glass (Mainz, DE, 2014-11-14) Résumé: In the first part of this talk I will give a very brief overview on what questions on glasses can be addressed by means of computer simulations. As a result I will argue why the response to the above question is "No". In the second part of the talk I will discuss a method, called "parallel tempering", that allows to overcome one of the big issues encountered in the simulation of glasses, the equilibration at low fictive temperatures. |