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.