Thawed Gaussian Dynamics Unifies Quantum & Classical Simulations

Researchers have developed a single framework, termed Thawed Gaussian Ehrenfest dynamics (TGED), that unifies two previously distinct approaches to simulating molecular behavior: Ehrenfest dynamics and thawed Gaussian wavepacket dynamics. This advancement eliminates the need for researchers to select separate methods depending on whether they are modeling electronic nonadiabaticity or nuclear quantum effects, instead capturing both within a single simulation. The fully variational formulation of TGED allows for the creation of a range of TGED methods by altering the effective molecular potential used in calculations. Importantly, the team shows that TGED reduces to conventional Ehrenfest dynamics in the classical limit for the nuclei and to thawed Gaussian wavepacket dynamics in the absence of electronic coupling, validating the new…