Review on nonadiabatic quantum dynamics methods

What happens to a molecule after it absorbs light? Have a look at our review freshly published in Chemical Reviews to discover different theoretical approaches that aim to answer this question. We focus our attention on nonadiabatic frameworks that can be derived from the time-dependent molecular Schrödinger equation and employ traveling Gaussian functions to describe nuclear wavefunctions. We discuss in details the different approximations used to produce methods that are compatible with an on-the-fly propagation of the Schrödinger equation for molecules in their full configuration space, such as Ab Initio Multiple Spawning (AIMS), MultiConfigurational Ehrenfest (MCE), or variational Multi-Configurational Gaussian (vMCG).

Ab Initio Nonadiabatic Quantum Molecular Dynamics, by Basile F. E. Curchod and Todd J. Martínez, Chemical Reviews (2018). DOI: 10.1021/acs.chemrev.7b00423

(No, this wasn’t a competition on the maximum number of adjectives one can we used to qualify “dynamics”.)


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