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This paper provides the first ab-initio on-the-fly example of using theQuasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamicsapproaches. The QD scheme provides a seamless interface between diabaticquantum dynamics approaches and {\it adiabatic} electronic structurecalculations. It completely avoids additional theoretical efforts toreformulate the equation of motion from diabatic to adiabatic representation,or construct global diabatic surfaces. This scheme enables many recentlydeveloped diabatic quantum dynamics approaches for ab-inito on-the-flysimulations, providing the non-adiabatic community a wide variety of approaches(such as the real-time path integral method and symmetric quasi-classicalapproach) beyond the well-explored methods (like trajectory surface-hopping orab-initio multiple-spawning). The QD scheme also enables using realistic testcases (like ethylene photodynamics) that go beyond simple model systems toassess the accuracy and limitation of recently developed quantum dynamicsapproaches.

Quasi-Diabatic Scheme for Non-adiabatic On-the-fly Simulations