MolSSI Software Scientist: Dr. Jonathan Moussa

From an early age, Dr. Jonathan Moussa was an avid gamer with a creative streak, which led to an interest in programming simulations of artificial worlds like those found in video games.  His interest in building such landscapes, as well as in the popular futurist vision of nanotechnology as atomistic-scale machines, came together and formed an immense desire to simulate and design nanomachines. Since his senior year of high school, Jonathan has been dedicated to following this path of computational physics, as well as mathematics and chemistry.

Dr. Moussa started pursuing this passion scholastically as an undergraduate at Worcester Polytechnic Institute under the mentorship of Prof. L. R. Ram-Mohan. Soon after, Moussa began his graduate studies in condensed matter physics at UC Berkeley in 2002. From there, he moved on to UT Austin where he completed a postdoc in 2011 with Prof. James Chelikowsky, and finally, another postdoc at Sandia National Labs with Dr. Peter Schultz in 2014. Moussa worked with Sandia National Labs for five years as a staff scientist in quantum computation, and was then invited to join the MolSSI family, to which Moussa says he owes the opportunity of being able to, “help save a dying research area, semi empirical electronic structure, by adapting its main software implementation, MOPAC, into open-source software.” The MolSSI has not only honed and supported his career interests, but has also helped to, “develop connections within academia that might lead to future research opportunities.”

At each point of his rigorous and accomplished career, Dr. Moussa has, “actively endeavored to build an interdisciplinary perspective on electronic structure and atomistic simulation inspired by physics, chemistry, numerical analysis, and quantum information theory.” Currently, he is working to revitalize, “the theoretical, algorithmic, and software foundations of semi-empirical electronic structure and establishing more reliable simulation capabilities with a cost in between contemporary MM and QM simulation methodologies.” Moussa is enamored by the computational cost of simulating physical reality at varying levels of detail and accuracy, facilitated both by the increasing scale and decreasing cost of computers and the development of new algorithms and simulation software. He believes the most exciting aspect of this are the algorithms, either when new algorithms are discovered or old ones are refined in unexpected ways. Equally appealing is the process of taking an algorithm that looks promising on paper and turning it into practical and useful software.

When he’s not in the lab or independently researching, he enjoys playing board games with coworkers after hours, watching TwitchTV, and immersing himself in video games.