Numerical aspect of large-scale electronic state calculation for flexible device material
Numerical aspect of large-scale electronic state calculation for flexible device material
复制标题
柔性器件材料大规模电子态计算的数值方面
DOI：
10.1007/s13160-019-00358-2
复制
发表时间：
2019
影响因子：
0.9
通讯作者：
Hiroyuki Matsui
中科院分区：
文献类型：
--
作者：
Takeo Hoshi;Hiroto Imachi;Akiyoshi Kuwata;Kohsuke Kakuda;Takatoshi Fujita;Hiroyuki Matsui
柔性有机器件材料的大规模电子态计算的数值方面进行了探索。在应用-算法-架构协同设计的背景下，讨论了物理理论、数值方法和真实的应用研究。对无序有机薄膜进行了应用研究。参与比是电子波函数空间扩展的一种度量，它对器件性能有着重要的影响。以参与率为描述变量，对无序有机聚合物的分类问题进行了数据科学研究。这些应用研究表明，内部特征对的特定目的的求解器的潜在需求。
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.