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.
Physical chemistry is the first course in the chemistry curriculum that utilizes numerical methods to calculate quantities of physical and chemical interest from measurable data. However, at present, there is no course in the American Chemical Society approved curriculum that addresses the introduction and application of numerical methods to chemistry. Current physical chemistry courses do not address this issue satisfactorily. Through a two-tiered approach, we have incorporated the MATHCAD software package into the physical chemistry curriculum, both in lecture and laboratory components, to study numerical methods.
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