Numerical aspect of large-scale electronic state calculation for flexible device material

Abstract

Numerical aspects of large-scale electronic state calculation are explored on flexible organic device materials. Physical theory, numerical method and real application studies are discussed in the context of application-algorithm-architecture co-design. An application study was carried out for disordered organic thin film. Participation ratio, a measure for the spatial extension of electronic wavefunction is focused on, since it is crucial for device property. A data scientific research is reported for a classification problem of disordered organic polymers, in which participation ratio is used as descriptor. These application studies indicate the potential need of purpose-specific solvers for internal eigenpairs.

arXiv comment15 pages, 4 figures

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Cited by in corpus (4)

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• Performance prediction of massively parallel computation by Bayesian inference