Dependence on Pseudopotentials of Ab-Initio Molecular Dynamics Simulations of High Temperature GeO2

Two series of first-principles molecular dynamics simulations have been carried out in the framework of the density functional theory on a large system consisting of 240 GeO 2 atoms. The entire temperature range 10-4000K has been covered by ab-initio simulations on the same initial configuration using two different norm conserving pseudopotentials with the BLYP exchange-correlation functional. The results are compared with experimental data.