Exciton screening in C60 and PTCDA molecular complexes and TDDFT calculations

Семинары

Лаборатория теоретической физики им. Н. Н. Боголюбова

Семинар «Физика конденсированного состояния»

Дата и время: вторник, 24 июня 2025 г., в 16:00

Место: аудитория им. Блохинцева, Лаборатория теоретической физики им. Н. Н. Боголюбова

Тема семинара: «Exciton screening in C60 and PTCDA molecular complexes and TDDFT calculations»

Докладчик: Никита Мацко

Аннотация:

Photoabsorption and electronic excitations in C60 and PTCDA molecular complexes are studied within linear response TDDFT. For the PBE, B3LYP, HSE and HF xc functionals the dependence of the accuracy on the exciton electron-hole distance is analysed. Particular attention is paid to CT excitons with large electron-hole distances. It is shown that as the exciton radius approaches the screening length, the simpler PBE functional gives more accurate excitonic energies than the mentioned hybrid functionals.