Numerical aspect of large-scale electronic state calculation for flexible device material
Computational Physics
2020-07-14 v2 Materials Science
Numerical 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.
Cite
@article{arxiv.1808.02027,
title = {Numerical aspect of large-scale electronic state calculation for flexible device material},
author = {Takeo Hoshi and Hiroto Imachi and Akiyoshi Kuwata and Kohsuke Kakuda and Takatoshi Fujita and Hiroyuki Matsui},
journal= {arXiv preprint arXiv:1808.02027},
year = {2020}
}
Comments
15 pages, 4 figures