Simona Ispas

Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide (2008)

Hawlitzky, Michael, Horbach, Juergen, Ispas, Simona, Krack, Matthias, Binder, Kurt

A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential...

New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica (2008)

Carre, Antoine, Horbach, Juergen, Ispas, Simona, Kob, Walter

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with...

New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica (2008)

Carre, Antoine, Horbach, Jürgen, Ispas, Simona, Kob, Walter

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with...

Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study (2007)

Carre, Antoine, Berthier, Ludovic, Horbach, Jürgen, Ispas, Simona, Kob, Walter

We show that finite-range alternatives to the standard long-range pair potential for silica by van Beest et al. [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics simulations. We...

Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study (2007)

Carré, Antoine, Berthier, Ludovic, Horbach, Juergen, Ispas, Simona, Kob, Walter

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently...

Structural and electronic properties of the sodium tetrasilicate glass Na${}_2$Si${}_4$O${}_9$ from classical and ab initio molecular-dynamics simulations (2001)

Ispas, Simona, Benoit, Magali, Jund, Philippe, Jullien, Remi

The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass...