Non-Markovian molecular dynamics and quantum dynamics: data-driven applications

The simulation of all-atom molecular dynamics is limited in both length and time scales. The same difficulty applies to simulating the unitary dynamics of large, closed quantum systems. Therefore, we turn to modeling coarse-grained molecular dynamics and open quantum dynamics, using approximate, non-Markovian representations of less relevant degrees of freedom. The equations of motion for these effective models can be derived from simulation or experimental data. We will present a few examples and introduce the open-source packages we have developed for these purposes.