论文标题
新的可自由下载的动手密度功能理论工作簿，使用Demon2k的自由下载版本
A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k
论文作者
论文摘要
我们中的一位（MEC）在2020年夏季开发了一个动手的密度功能理论（DFT）。这个想法是要有一些可以用于为大师或高级本科水平的学生提供实用教学的东西，这些教学是免费的，可以在学生自己的个人计算机上使用，并可以补充正式的课程。该工作簿也非常旨在鼓励学生探索计划选择，发现理论局限性，令人困惑，当该计划无法按预期工作时该怎么做，并帮助学生过渡到思维和使用量子化学计划，就像研究人员一样。在描述了工作簿的结构之后，我们描述了如何将工作簿用作教学工具，并作为朝着研究级别的问题迈出的有用一步。
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced undergraduate level that would be free, could be used on a student's own personal computer, and would complement formal course work. The workbook is also very much intended to encourage students to explore program options, discover theory limitations, puzzle out what to do when the program does not work as expected, and to help students transition to thinking and using quantum chemistry programs as a researcher might do. After describing the structure of the workbook, we describe how the workbook has been used thus far as a teaching tool and as a useful step towards research-level problems.
