Periodic Reporting for period 1 - CoEND (Correlated Electron-Nuclear Dynamics: A novel mixed quantum-semiclassical approach)
Reporting period: 2016-04-01 to 2018-03-31
The CoEND project’s aim was to develop an efficient and accurate first-principle method to treat the correlated electron-nuclear dynamics. The project’s goal was to provide a theoretical tool to study a wide range of phenomena that lie beyond the capability of existing methods in terms of efficiency and/or accuracy. For example, in the processes such as Joule heating in atomic devices, vision, photovoltaic, proton transfer and hydrogen-storage, the electron-nuclear correlation is a key player, hence, these processes cannot be described within the standard Born-Oppenheimer approximation and existing mean-field approaches such as Ehrenfest method.
For the nuclear dynamics part, we have implemented the conditional wave function approach that is an efficient trajectory based method. This part was carried-out in collaboration with Dr. Albareda and Prof. Rubio and together with the TDDFT part forms the pillars of the CoEND method.
We have investigated the performance of the developed methods for model systems and proved that the method has a desirable balance between the accuracy and efficiency and therefore it is ready to be implemented into the OCTOPUS code as planed in the proposal.