Quantum Mechanics Simulations Pave the Way Toward a Sustainable Energy Future

Wednesday, Aug 17, 2016

Energy is central to civilization as we know it. It’s also environmentally untenable in its current state. This is an issue Professor Emily Carter, the Gerhard R. Andlinger Professor in Energy and the Environment, is working to solve. Working across disciplines, Dr. Carter holds appointments in the Department of Mechanical and Aerospace Engineering and the Program in Applied and Computational Mathematics. She is also an associated faculty with the Princeton Institute for Computational Science and Engineering (PICSciE). 

Building on a storied career as a theorist and computational scientist known for groundbreaking work in chemistry and material science, Carter is now exclusively focused on sustainable energy. Much of this work is powered by Princeton’s high-performance computing (HPC) facilities, jointly managed and maintained by PICSciE and OIT’s Research Computing group.

Carter was inspired to dedicate her career to this pressing challenge in response to the 2007 Intergovernmental Panel on Climate Change Report, which made clear the dire consequences of the planet’s energy-consumption habits. Her research methods center on supercomputer-enabled quantum mechanics, which examines the behaviors of matter and energy at the atomic level using TIGER, a Dell/SGI supercomputer cluster. TIGER is one of the five centrally managed HPC machines.

“Modern HPC architectures allow us to devise algorithms that run in parallel across many processors so that we can tackle more complex materials science problems than possible before,” Carter says. “We can...make predictions about features and phenomena in materials that cannot be easily measured.”

Such science problems have deep global implications. Carter’s group has set sights on no less than the discovery and design of sustainable energy molecules and materials. Beyond advancing the theoretical framework of the field, the work is intended to power energy innovations including the conversion of sunlight to electricity and fuels, and development of lightweight alloys for more fuel-efficient vehicles. 

“The insights my group is gleaning regarding sustainable energy production are enabled by quantum mechanics simulation methods,” Carter explains. “They range from design of thermally robust fusion reactor walls to optimal fuel cell cathode compositions to optimal solar cell composition and processing conditions to improved photocatalysts for water splitting and carbon dioxide reduction to fuels.”

A 2016 Op-Ed in the Houston Chronicle penned by Carter well captures her passionate approach to solving the world’s critical issues: “Last month's Paris climate deal points the way: We must eventually replace fossil fuels entirely. The only way to achieve this is through long-term, patient investing in sustainable energy technologies over the next century.”

Learn more about PICSciE’s HPC resources, and visit The Carter Group to explore Professor Carter’s work in more detail.