In chemistry it is often enough to research a single molecule computationally to learn its’ properties. This is usually not the case with materials related research, where continuous systems have to be considered. Molecular Dynamics methods basing on classical physics are able to handle systems of millions of atoms and predict macroscopic mechanical properties, while periodic quantum methods are able to compute electronic and optical properties.
Can’t afford graphene? No problem, simulate it on larger scale with Molecular Dynamics in SCIGRESS, or at quantum level in AMS and SCIGRESS.
Want to study those newly discovered nanoparticles as a catalyst in your reaction? Simulate quickly in SCIGRESS, or at higher theory level in AMS.
Materials Science
In chemistry it is often enough to research a single molecule computationally to learn its’ properties. This is usually not the case with materials related research, where continuous systems have to be considered. Molecular Dynamics methods basing on classical physics are able to handle systems of millions of atoms and predict macroscopic mechanical properties, while periodic quantum methods are able to compute electronic and optical properties.
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