PySurf - A Framework for Database Accelerated Direct Dynamics

Here, PySurf is introduced as an innovative code framework, which is specifically designed for rapid prototyping and development tasks for data-science applications in computational chemistry. To illustrate the potential of the framework, a code for nonadiabatic surface-hopping simulations based on the Landau-Zener algorithm is presented here. The results reveal the degree of sophistication, which can be achieved by the database accelerated energy-only surface-hopping simulations being competitive to commonly used semi-classical approaches.