“CTMQC-EDI Algorithm Shows Improved Energy Conservation for Non-Adiabatic Dynamics”

https://pubmed.ncbi.nlm.nih.gov/38117021

The CTMQC-EDI algorithm, a modification of the CTMQC-E method for non-adiabatic dynamics, shows significantly improved energy conservation and negligible spurious population transfer for models I-III and the double arch model, demonstrating promise as a numerically robust and scalable technique for large molecular systems and materials.