6533b7d1fe1ef96bd125c2b1
RESEARCH PRODUCT
Simulations of Glassforming Network Fluids: Classical Molecular Dynamics versus Car-Parrinello Molecular Dynamics
Michael HawlitzkyKurt BinderJürgen HorbachJürgen Horbachsubject
Germanium dioxidechemistry.chemical_compoundCar–Parrinello molecular dynamicsMolecular dynamicsMaterials sciencechemistryChemical physicsAb initioPhysics and Astronomy(all)Local structureSimulation methodsComputational physicsdescription
Abstract Static and dynamic Properties of molten germanium dioxide are studied by two simulation methods, classical Molecular Dynamics (MD) using the Oeffner-Elliott (OE) potential, and “ab initio” Car-Parrinello Molecular Dynamics (CPMD). While CPMD provides a (presumably) more accurate description of the local structure and the forces, it severely suffers from finite size effects when the structure beyond the first neighbor shells is considered. For glassforming fluids, the demanding equilibrium needs are a further reason, why simply MD is still preferable, when a “good” effective potential is available.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-01-01 | Physics Procedia |