Pedagogical Overview of the Fewest Switches Surface Hopping Method

Abstract

The fewest switches surface hopping method continues to grow in popularity to capture electronic nonadiabaticity and quantum nuclear effects due to its simplicity and accuracy. Knowing the basics of the method is essential for the correct implementation and interpretation of results. This review covers the fundamentals of the fewest switches surface hopping method with a detailed discussion of the nuances such as decoherence schemes and frustrated hops and the correct approach to calculating populations. The consequences of incorrect implementation are further discussed toward calculating kinetic and thermodynamic properties. Some tips for practitioners and a step-by-step algorithm for developers are provided. Finally, some of the finer technicalities of the fewest switches surface hopping method that are buried deep in the literature are pointed out to help graduate students better appreciate this method.