论文标题
纳米级物理学的可再现验证和复制研究
Reproducible Validation and Replication Studies in Nanoscale Physics
论文作者
论文摘要
计算研究中的可信度建设活动包括验证和验证,可重复性和复制以及不确定性量化。尽管彼此之间是正交的,但它们是相关的。本文在电磁激发上介绍了纳米级结构的验证和复制研究,其中感兴趣的数量是发生共振峰的波长。该研究使用开源软件pygbe:具有Trecode加速度和GPU功能的边界元素求解器。我们复制了Rockstuhl等人的结果。 (2005年,doi:10/dsxw9d),尽管我们的方法差异,但碳化物颗粒上具有二维边界元素方法。 Ellis等人的第二个复制案例。 (2016年,doi:10/f83zcb)探讨了长宽比对局部表面声子 - 波利顿纳米结构的高阶模式的影响。结果部分复制:某种模式匹配的波数位置,但对于其他模式,它们有所不同。由于几乎没有有关原始模拟的信息,因此无法解释差异。与测量碳化硅纳米支柱极化反射率的实验的比较提供了验证案例。优势模式的波数和另外两个的波数确实匹配,但在其他次要模式中仍然存在差异。本文的结果是通过严格的可重复性实践产生的,我们共享所有人的可重复性软件包,包括输入文件,执行脚本,辅助数据,后处理代码和绘制脚本以及图形(存放在Zenodo中)。鉴于面临的许多挑战,我们建议可再现的做法使复制和验证更加可行。
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents validation and replication studies in electromagnetic excitations on nanoscale structures, where the quantity of interest is the wavelength at which resonance peaks occur. The study uses the open-source software PyGBe: a boundary element solver with trecode acceleration and GPU capability. We replicate a result by Rockstuhl et al. (2005, doi:10/dsxw9d) with a two-dimensional boundary element method on silicon carbide particles, despite differences in our method. The second replication case from Ellis et al. (2016, doi:10/f83zcb) looks at aspect ratio effects on high-order modes of localized surface phonon-polariton nanostructures. The results partially replicate: the wavenumber position of some mode match, but for other modes they differ. With virtually no information about the original simulations, explaining the discrepancies is not possible. A comparison with experiments that measured polarized reflectance of silicon carbide nano pillars provides a validation case. The wavenumber of the dominant mode and two more do match, but differences remain in other minor modes. Results in this paper were produced with strict reproducibility practices, and we share reproducibility packages for all, including input files, execution scripts, secondary data, post-processing code and plotting scripts, and the figures (deposited in Zenodo). In view of the many challenges faced, we propose that reproducible practices make replication and validation more feasible.