Matt Knepley and I have a new paper out in the open-access journal Computational Science and Discovery (IOP).
The article, “Computational science and re-discovery: open-source implementation of ellipsoidal harmonics for problems in potential theory,” represents a new direction for Matt’s and my continuing work on simple models for biomolecular electrostatics. Our previous paper addressed an analysis of boundary-integral operators on the sphere, and in this work we begin to look towards the much more general case of ellipsoids. As it turns out, implementing ellipsoidal harmonics is quite a bit trickier than implementing spherical harmonics, so we thought it would be best to double-check our work by developing TWO implementations, one in MATLAB and one in Python. Both are freely available under BSD licenses at Matt’s bitbucket site at https://bitbucket.org/knepley/ellipsoidal-potential-theory.
Incidentally, the article was submitted to CS&D’s special issue celebrating the 20th anniversary of the Department of Energy’s Computational Science Graduate Fellowship program, which is administered by the wonderful people at the Krell Institute. I was a fellow from 2002-2006, and consider it one of the greatest privileges I have been afforded in my life. Eligible young researchers in computational science and engineering (currently, that means undergraduate seniors and first-year grad students) are strongly encouraged to apply!!
Boundaries in Biophysics 