Teaching Reciprocal Space to Undergraduates via Theory and Code Components of an IPython Notebook
Teaching Reciprocal Space to Undergraduates via Theory and Code Components of an IPython Notebook
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通过 IPython 笔记本的理论和代码组件向本科生讲授倒易空间
DOI：
10.1021/acs.jchemed.6b00392
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发表时间：
2016
影响因子：
3
通讯作者：
J. D. Madura
中科院分区：
文献类型：
--
作者：
Matthew N. Srnec;Shiv Upadhyay;J. D. Madura
在这份技术报告中，提供了一个工具，用于教授物理化学和材料科学课程的本科生倒易空间。倒易空间在理解材料的电子结构和物理性质方面起着至关重要的作用。在这里，我们提供了一个例子的基础上以前的工作在化学教育文献杂志，手工进行倒易空间矢量的计算，并提出了一个计算工具，将这个数学过程应用到其他系统。沿着这篇论文，我们提供了一个独立的Python程序，它可以将真实的空间向量转换为倒易空间向量，还提供了一个IPython笔记本，它将理论与完整的Python代码组件相结合，以便教师可以在物理化学或材料科学讲座中使用这个工具。
In this technology report, a tool is provided for teaching reciprocal space to undergraduates in physical chemistry and materials science courses. Reciprocal space plays a vital role in understanding a material’s electronic structure and physical properties. Here, we provide an example based on previous work in the Journal of Chemical Education literature, carry out a calculation of reciprocal space vectors by hand, and present a computational tool for applying this mathematical process to other systems. Along with this paper, we have provided the stand-alone Python program that converts real space vectors to reciprocal space vectors and have also provided an IPython notebook that combines theory with components of the full Python code so that instructors can use this tool in their physical chemistry or materials science lectures.