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

被引：10

作者：

Hoshi, Takeo ^{[1
]}

Imachi, Hiroto ^{[1
,2
]}

Kuwata, Akiyoshi ^{[1
]}

Kakuda, Kohsuke ^{[1
]}

Fujita, Takatoshi ^{[3
]}

Matsui, Hiroyuki ^{[4
]}

机构：

[1] Tottori Univ, Dept Appl Math & Phys, 4-101 Koyama Minami, Tottori 6808552, Japan

[2] Preferred Networks Inc, Tokyo, Japan

[3] Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi, Japan

[4] Yamagata Univ, Res Ctr Organ Elect, Yamagata, Japan

来源：

JAPAN JOURNAL OF INDUSTRIAL AND APPLIED MATHEMATICS | 2019年 / 36卷 / 02期

关键词：

Large-scale electronic state calculation; Generalized eigenvalue problem; Organic flexible device; Massively parallel supercomputer;

D O I：

10.1007/s13160-019-00358-2

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

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.

引用

页码：685 / 698

页数：14

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