News Prof. Eberhard K.U. Gross [The The Hebrew University of Jerusalem] - The exact factorization, a universal approach to non-adiabaticity
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Date: 2025/10/16 (THU) 5pm
Venue: Science Hall B131
Abstract:
Some of the most fascinating phenomena in chemistry and physics, such as the process of vision or laser-induced structural phase transitions in solids, involve the coupled motion of electrons and nuclei beyond the adiabatic approximation. To tackle such processes, weemploy the exact factorization of the full electron-nuclear wave function into a purely nuclear part and a many-electron wave function which parametrically depends on the nuclear configuration and which has the meaning of a conditional probability amplitude. The equations of motion of these two wave functions provide an ideal starting point to develop efficient algorithms for the study of non-adiabatic phenomena. Calculations of laser-induced isomerization processes, vibrational circular dichroism, the ab-initio description of decoherence, as well as calculations of the molecular Berry phase without invoking the Born-Oppenheimer approximation, will demonstrate the power of this new approach.