In RT2, we develop multiscale tools, coupling quantum/atomistic models to coarse-grain/mesoscale schemes.
Complex processes produce responses that can be observed at scales spanning several orders of magnitude in time and space. Even though all such events are triggered at the molecular/electronic scale, the description of the phenomena at larger dimensionalities do not require methods at such level of detail. Multiscale modelling ensures a balanced treatment of phenomena at different scales by employing methods that incorporate progressive levels of approximation, as illustrated by the figure above.
In RT2, we plan to:
- develop a hierarchy of progressively coarser descriptions of the environment that describe the dielectric response of the environment and include steric effects
- develop the hybrid particle–field molecular-dynamics method for the description of large-scale biological systems