As I continue my foray into Julia, I’d like to apply it more directly to my research by utilizing its PDE-solving capabilities to solve the radial Schrodinger equation for one and two-electron systems, with an eye towards eventually replacing more of my inherited Fortran code, which, while functional, is also horribly documented and a pain to maintain and extend. If Julia can provide comparable performance while being much easier to use and modify, that would be amazing. The only difficulty is that there’s a lot of options for PDE solvers in Julia, and it’s not clear from their overviews which ones will be appropriate or performant for my problems. I would like to figure that out before committing to learning a particular solver package and its interface. For reference (though I emphasize that I’m more interested in guidance than a straight “just use this” answer), the radial Schrodinger equation for hydrogen is:
That’s an ODE, of course (and specifically an eigenvalue problem), but it quickly becomes a PDE if you add a second particle (so you have r_1 and r_2) and/or a time-dependent potential (which adds V(r, t) to the left-hand side and replaces the E_n on the right-hand side with i\frac{\partial}{\partial t}. (Fussy details for those who care: this is in atomic units, I’m ignoring the reduced mass, and the method I would try for say, helium is expanding the angular solution in bipolar spherical harmonics and solving the radial equation for a number of the resulting partial waves). Anyways, if there’s a guide (either specifically for Julia or just in general) for matching the characteristics of a given PDE problem to a particular kind of solution method, please let me know.