Numerical aspect of large-scale electronic state calculation for flexible device material
This work addresses computational challenges in materials science for flexible organic devices, but the findings are preliminary and incremental.
The paper explores numerical methods for large-scale electronic state calculations in flexible organic device materials, focusing on participation ratio as a descriptor for disordered organic thin films and polymers. Results indicate a potential need for purpose-specific solvers for internal eigenpairs.
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.