14.10 at 11:00 am we will have a Fritz Haber seminar where Prof. Hardy Gross will give a lecture on "The exact factorization part I: Non-adiabatic molecular dynamics".

Manyfascinating phenomena in chemistry and physics, such as laser-inducedstructural phase transitions in solids or photochemical processes in moleculeslike the process of vision, occur in a regime where the coupled motion ofelectrons and nuclei beyond the adiabaticapproximation is essential. The adiabatic approximation is among the mostfundamental components in modern quantum chemistry and condensed-matter physics.It describes the dynamics of the system as the motion ofa nuclear wave packet on as single static Born-Oppenheimer surface. Thisapproximation not only makes computations feasible, it also provides us with anintuitive picture of many chemical processes. To go beyond the adiabaticapproximation is notoriously difficult because one has to start from the fullmany-body Hamiltonian of interacting electrons and nuclei. In this seminar, wededuce an exact factorization [1] of the full electron-nuclear wave functioninto a purely nuclear wave packet and a many-electron wave function whichparametrically depends on the nuclear configuration and which has the meaningof a conditional probability amplitude. The equations of motion for these two wavefunctions provide an ideal starting point to develop efficient algorithms forthe study of non-adiabatic phenomena. The successful prediction oflaser-induced isomerization processes [2], the description of decoherence [2,3],and the evaluation of local electronic currents associated with nuclear motion[4], will demonstrate the power of this new approach.

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

[2]  F. Agostini, S.K. Min, I. Tavernelli, E.K.U.Gross, J Phys Chem Lett 8, 3048 (2017).

[3]  S.K. Min, F. Agostini, E.K.U. Gross, PRL 115,073001 (2015).

[4] A. Schild, F. Agostini, E.K.U. Gross, J.Phys. Chem. A 120, 3316 (2016).