2016/04/27 by Kob, Walter, Ispas, Simona
#Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech)
paper · doi:10.48550/arxiv.1604.07959
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this approach with the ones of simulations with classical potentials. This is followed by a discussion of simulation results of various glass-forming systems that have been obtained via ab initio simulations and that demonstrate the usefulness of this approach to understand the properties of glasses on the microscopic level.