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.

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

Mancini, Giorgio;Celino, Massimo;Di Cicco, Andrea;
2018-01-01

Abstract

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.
2018
978-88-8286-373-9
268
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11581/421536
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