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Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Centerстатья
Статья опубликована в журнале из списка RSCI Web of Science
Статья опубликована в журнале из списка Web of Science и/или ScopusДата последнего поиска статьи во внешних источниках: 2 сентября 2016 г.
- Авторы: Polyakov I.A., Moskovsky A.A., Nemukin A.V.
- Журнал: Supercomputing Frontiers and Innovations
- Том: 2
- Номер: 4
- Год издания: 2015
- Первая страница: 48
- Последняя страница: 54
- DOI: 10.14529/jsfi150303
- Аннотация: Numerical solution of the quantum mechanical Schrdinger equation is required to model electronic excitations in the light-harvesting photosynthetic complexes composed of up to millions of atoms. We demonstrate that the modern supercomputers can be used to treat electronic structure calculations in large molecular aggregates if proper multi-scale massive-parallel approaches are applied. We show that three-level parallelization scheme based on the novel numerical algorithms assuming fragmentation of a light-harvesting complex allows us to considerably reduce the high scaling of ab initio quantum chemistry methods. More specifically, we have applied the time-dependent density functional theory based on the fragment molecular orbital presentation (FMO-TDDFT) implemented in modern supercomputers to obtain realistic estimation of the electronic excitation in the complex. The application shows a good overall scaling.
- Добавил в систему: Немухин Александр Владимирович