AdiabaticDynamics
Adiabatic dynamics refers to a class of algorithms used in computational chemistry and physics to simulate the motion of atoms and molecules. These methods are designed to follow the lowest energy path, or adiabatic surface, of a system during its evolution. This is in contrast to non-adiabatic dynamics, where the system can transition between different energy surfaces.
The core principle behind adiabatic dynamics is the assumption that the electronic state of the system changes
A common implementation of adiabatic dynamics is the Born-Oppenheimer Molecular Dynamics (BOMD) method. In BOMD, the
Adiabatic dynamics is computationally less expensive than methods that explicitly account for non-adiabatic transitions, making it