О. Feia. DFT Practice 17. Electron-phonon interactions with Quantum Espresso скачать в хорошем качестве

О. Feia. DFT Practice 17. Electron-phonon interactions with Quantum Espresso

Course: Computational Modelling of Electronic Properties of Materials https://eduportal.kau.org.ua/course/v... Lecturer: Oleh Feia https://kau.edu.ua/en/feia Department of Applied Physics and Nanomaterials Курс: Компʼютерне моделювання електронних властивостей матеріалів https://eduportal.kau.org.ua/course/v... 2 семестр 2023/24 н.р. Лектор: Олег Фея https://kau.edu.ua/feia Кафедра прикладної фізики та наноматеріалів https://kau.edu.ua/apn 24.04.2024 00:00 - Introduction into electron-phonon interactions 12:59 - Calculation algorithm and its connection to the theory 22:13 - Relaxation step for cubic lead 26:44 - Standart SCF input and input for spectral function 31:51 - Phonon and electron-phonon coefficients calculation with ph.x 46:42 - Fourier transform step (q2r.x) 51:09 - Post-processing with matdyn.x - phonon frequencies and electron-phonon bandwidth 57:43 - Post-processing with matdyn.x - phonon DOS and Eliashberg spectral function 1:01:51 - Doing graphs - phonon dispersion and a2F(w) for different broadening 1:09:52 - Calculation of electron-phonon coupling constant and critical temperature