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Description
The design of new materials by means of experiments is remarkably challenging due to the vast number of precursors and the difficulty of predicting the properties of novel materials prior their profound analysis. Theoretical modeling can assist experimental studies in efficiently devising novel compounds that feature desired properties. Unfortunately, conventional theoretical models are difficult primarily because the computational resources required grow exponentially with system size. Thus, highly accurate calculations at the quantum level are typically limited to small building blocks of larger materials. Novel computational methods can serve as a resort to break the unfavorable computational scaling of present-day models. One such innovative approach models many-electron systems as collections of electron pairs. Unfortunately, highly-optimized software packages that support such methods are currently unavailable. To allow for an efficient design of molecular compounds, the open-source software package PyBEST will be (i) extended to include an optimized tensor contraction engine and (ii) accelerated to support both CPUs and GPUs using modern approaches like Intel''s oneAPI and CuPy. The resulting optimized, open-source software suit will allow for an efficient design of organic solar cells (OSC) exploiting the robust, computationally cheap, reliable, and black-box-like methods shipped with PyBEST. These technical advantages compared to conventional codes and methods will facilitate theoretical modeling of molecules, which are out of reach of present-day quantum models. This project will shift the current paradigm in computational chemistry, large-scale modeling, and theoretical materials design towards novel and systematically improvable approaches implemented in modern codes that use progressive programming models. Finally, the advancement in the development of novel OSCs is particularly important for the renewable energy sector, not only in Poland but worldwide.