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Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorousapproach to trajectory-based non-adiabatic dynamics, which has recently seen animprovement to energy conservation via the introduction of the CTMQC-Ealgorithm. Despite this, the method's two key quantities distinguishing it fromEhrenfest dynamics, the modified Born-Oppenheimer momentum and the quantummomentum, require regularisation procedures in certain circumstances. Suchprocedures in the latter can cause instabilities leading to undesirable effectssuch as energy drift and spurious population transfer, which is expected tobecome increasingly prevalent the larger the system as such events would happenmore frequently. We propose a further modification to CTMQC-E which includes aredefinition of the quantum momentum, CTMQC-EDI (Double Intercept), such thatit has no formal divergences. We then show for Tully models I-IV that thealgorithm has greatly improved total energy conservation and negligiblespurious population transfer at all times, in particular in regions of strongnon-adiabatic coupling. CTMQC-EDI therefore shows promise as a numericallyrobust non-adiabatic dynamics technique that accounts for decoherence fromfirst principles and that is scalable to large molecular systems and materials.

Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI