Federica Agostini:

Exact factorization of the full electron-nuclear wavefunction: A

quantum-classical study

ABSTRACT:

It was recently shown in [1] that the solution of the time-dependent

Schroedinger equation for a molecular system can be exactly factorized

to an electronic and a nuclear contribution. In [1], the authors derived

exact equations of motion for the coupled evolution of the electronic

and nuclear wavefunctions, which are a good starting point to develop

approximations, systematically. Based on this exact decomposition of the

electron and nuclear motion, we present a quantum-classical scheme for

the coupled electron-nuclear dynamics. Nuclear degrees of freedom evolve

along a classical trajectory, affecting electronic motion and inducing

quantum transitions, which in turn alter nuclear dynamics. Applications

of the proposed method to model systems will be presented.

[1] A. Abedi, N.T. Maitra and E.K.U. Gross,  PRL 105, 123002 (2010).