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

TL;DR

This paper explores numerical methods for large-scale electronic state calculations in flexible organic device materials, emphasizing application-algorithm-architecture co-design and the importance of purpose-specific solvers.

Contribution

It introduces a co-design approach for numerical methods tailored to large-scale electronic calculations in flexible organic materials, highlighting the role of participation ratio in applications.

Findings

Participation ratio is crucial for device property analysis.

Purpose-specific solvers may be needed for internal eigenpair calculations.

Application studies demonstrate the relevance of numerical methods in material analysis.

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.