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Efficient Computation of Nonadiabatic Coupling Coefficients for Modeling Charge Carrier Recombination in Extended Systems: The Case of Metal–Organic Frameworksстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 декабря 2021 г.
- Авторы: Syzgantseva Maria A., Syzgantseva Olga A.
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 125
- Номер: 44
- Год издания: 2021
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 9700
- Последняя страница: 9706
- DOI: 10.1021/acs.jpca.1c05636
- Аннотация: Modeling excited state charge carrier dynamics and recombination in extended systems, such as metal–organic frameworks (MOFs), covalent organic frameworks (COFs), and other hybrid organic–inorganic materials, by surface-hopping approaches is a challenging task due to the high computational cost. In this work, the steps of the simulations and the bottlenecks for such systems are analyzed. In particular, the bottlenecks related to computation of the nonadiabatic coupling coefficients (NACs) are considered. A simple, inexpensive, and portable scheme for computing scalar NACs employing a grid representation of the wave functions is presented and implemented in a Python code. It is tested for the simulation of the electron–hole nonradiative recombination in the MIL-125-NH2 model system. The proposed approach allows for an on-the-fly estimation of the NACs alongside the simulation of the molecular dynamics trajectory and enables a straightforward interface between the Python libraries for nonadiabatic molecular dynamics and the majority of the existing quantum chemical codes.
- Добавил в систему: Сызганцева Мария Алексеевна