Choosing Mathematica

Mathematica is the system of choice for all undergraduate mathematical computing in the chemistry department at Imperial. We have opted to teach students to use the same unified computational environment for all their mathematical work, rather than having them use one package for one kind of task and one for another. Sometimes, this means we need to compromise; where data analysis is concerned, for instance, there might be a good case for using a slick statistical package instead of Mathematica. But the theme of this paper is my belief that the Maths Labs themselves have required no such compromise. Even in those areas where one might think there was a case for a dedicated system, Mathematica was actually the ideal choice.

I want to make this case by focusing on Labs 3 and 6. I've chosen these because they perhaps represent the sternest test of my case. Mathematica, it might be argued, is an odd choice for Lab 3, because the main activity in Lab 3 is creating crystal lattices on screen, and there are several packages you can buy that are designed for that purpose and that are a lot slicker to use. Likewise, it might be suggested that Lab 6, which centers on an animated reaction simulation, might benefit from a more specialized simulation tool, either written by us or brought in. I want to argue that actually Mathematica was exactly the right tool in both cases.

Moreover, I want to argue for a very simple, stripped-down mode of use: Mathematica "out of the box," with no additional packages and all code visible to (and editable by) the user. This approach is different from the way we did things a few years back (see [1], for instance, or our student text [2]), and is actually closer to what the Calculus&Mathematica team were arguing for, and we were arguing against, at the time. I would still hesitate to raise "out of the box" to a universal maxim, but our experience in designing these materials has certainly brought home to us the arguments in favor of it.