  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.
