29.03.2024 прошел совместный семинар НУГ и учебно-исследовательской лаборатории функциональной безопасности космических аппаратов и систем МИЭМ.

Семинар был посвящен солнечным фотопреобразователям. С докладом на тему «Theoretical studies in solar energy materials» выступил постдок, научный сотрудник департамента электронной инженерии Лю Дунюй. С докладом «Perovskite nanoparticles» выступила аспирантка Института общей и неорганической химии им. Н.С. Курнакова РАН А.С. Сон (Son_presentation (PPTX, 38.42 Мб))

Аннотация доклада Лю Д.:

Non-adiabatic molecular dynamics (NA-MD) is a powerful tool for simulating far-from-equilibrium processes in condensed phase, nanoscale, and molecular systems, which play key roles in numerous molecular and nanoscale materials designed for energy conversion. By applying the classical path approximation to the surface hopping approach, this efficient computational tool can be employed to study photoinduced dynamics at the ab initio level in systems composed of hundreds of atoms and involving thousands of electronic states. The recently developed machine learning techniques can further enhance the capacity of NA-MD and extend the system size and simulation timescale by orders of magnitude. This report introduces the simulation methodology and some applications in solar energy studies including our recent work on developing ML assisted NA-MD approaches. Our simulations can provide a unifying description of quantum dynamics on the nanoscale, characterize the timescales and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems.

IGIC_0329_2024 (PDF, 4.48 Мб)