30 Under 30: Doing Better Chemistry Through Quantum Mechanics
Scientific American

The annual Lindau Nobel Laureate Meeting brings a wealth of scientific minds to the shores of Germany’s Lake Constance. Every summer at Lindau, dozens of Nobel Prize winners exchange ideas with hundreds of young researchers from around the world. Whereas the Nobelists are the marquee names, the younger contingent is an accomplished group in its own right. In advance of this year’s meeting, which focuses on physics, we are profiling several promising attendees under the age of 30. The profile below is the 18th in a series of 30.

Current position: Graduate student, Georgia Institute of Technology
Education: B.S., mechanical engineering, Georgia Institute of Technology, 2010

What is your field of research?
I apply quantum mechanics to simulate the motions of electrons in molecules, using computers. Accurate simulations of this type provide in silico chemical predictions about whether a molecule might make a good drug candidate, reaction catalyst, etc.

What drew you to physics, and to that research area in particular?
I have always been fascinated that the beautiful complexities of phenomena ranging from weather patterns to the evolution of the universe each emerge from a simple governing equation which can be written in a page or less. In my undergraduate work in engineering, I learned that the hard bit is solving those equations, and discovered that I was a natural at finding new approximations to speed up those solutions. Of all the equations I studied, the electronic Schrödinger equation of quantum chemistry was easily the most difficult, and therefore the most fun to work on.

Where do you see yourself in 10 years? Do you have specific research goals, or a particular problem or puzzle that you really want to solve?
In 10 years, I hope to be a professor. Thinking about a really tough problem 24/7, working flexible hours (albeit 100 of them per week!), and having amazing friends as research collaborators is the kind of lifestyle I would cultivate even if I was not paid to do it. As far as research goals, I am extremely interested in compression algorithms to treat the correlated motions of electrons. If an efficient scheme could be devised, we could run fully quantum-mechanical simulations of chemical systems as large as proteins. This would move a lot of chemical discovery away from the lab bench and onto the computer, in the same way that computational fluid dynamics has revolutionized the design of aircraft.

Who are your scientific heroes?
Horst Störmer of Columbia University, and formerly Bell Labs, who discovered the fractional quantum Hall effect. I saw him speak about nanotechnology when I was in high school, and was struck by how much he obviously enjoyed going to work every day, and how that enthusiasm naturally led to an amazing discovery. Also, my father, Jack Parrish, who is a flight meteorologist studying hurricanes with NOAA. As a very practical scientist, he can fly into a hurricane to eyeball it, and gather just as much information as a supercomputer simulation. This reminds me that all the pretty mathematics I work on should eventually boil down to something useful.

What is your dream study or experiment? If you had unlimited resources, what kind of research would you conduct?
The funny thing about my field is that we already know how to exactly solve for the motions of the electrons for any system, but we would need an exponential amount of computer time to do it. We often joke about writing an article titled “Exact solutions of the electronic Schrödinger equation with a time machine,” where we send a workstation back in time about 150 million years, and then go pick the results of the simulation up yesterday.

What activities outside of physics do you most enjoy?
I really enjoy travel and am looking forward to seeing some of Germany and Austria after the Lindau conference. Also, being a Floridian, I am experiencing severe beach withdrawal here in Atlanta, and I look forward to finding someplace to reacquire my windsurfing skills during my postdoc.

What do you hope to gain from this year’s Lindau meeting?
Popular culture often seems to think that science is done at 3:00 A.M. by a solo grad student in a white coat slaving over a lab bench. While I have certainly had my fair share of evenings spent in front of green-on-black windows of C++ source code, all of my best ideas have come from having a chat over a beer with a friend. Lindau is a great opportunity to make friends like this, who might eventually become colleagues. In particular, I hope to have the opportunity to talk with many young scientists and laureates who are working in areas orthogonal to my own. After finding success in chemistry following an undergraduate in engineering, I am a strong believer that ideas can often cross from one field to another, and Lindau is the perfect place for that to happen.

Are there any Nobelists whom you are particularly excited to meet or learn from at Lindau?
I have spent a considerable amount of time over the last two years writing a code for a method called density functional theory, for which Walter Kohn won the Nobel Prize in 1998. His development of the method has caused a renaissance in electronic structure theory over the past 25 years, but we are becoming increasingly aware of spectacular failures for some chemical systems. I am very interested to hear his take on how we might fix these errors firsthand.