Srinivasan Iyengar, professor of Chemistry within the College of Arts and Sciences at Indiana University Bloomington, is the recipient of a prestigious U.S. National Science Foundation (NSF) Special Creativity Award. It recognizes Professor Iyengar’s exceptional research in theoretical chemistry, particularly in quantum information sciences, as well as his community outreach efforts engaging high school students in complex scientific concepts like quantum computing.
The Special Creativity Award is a two-year extension of funding on an existing research grant “to offer the most creative investigators an extended opportunity to attack adventurous, ‘high-risk’ opportunities,” according to the NSF. This award spotlights Iyengar’s significant research progress and broader impacts beyond academia—Iyengar is one of only three principal investigators (PIs) in chemistry nationwide to receive this award in 2024, and the only recipient in theoretical chemistry within the last five years. In addition, fewer than 0.2% of NSF grantees receive a creativity extension.
Advancing Quantum Science and Technology
Iyengar’s research focuses on the development of new theoretical models to study complex problems in chemistry, and the techniques used by the Iyengar group often involve concepts from computational physics and applied mathematics. As part of NSF award, Iyengar aims to develop new quantum computing and machine learning algorithms to study complex chemical processes.
Quantum mechanics is an area of physics that describes, in principle, completely all aspects of matter in the world. However, the resultant equations are so complex that even with the power of the supercomputers that currently exist, most chemical systems of practical interest to scientists remain deeply challenging.
One goal of quantum technologies research is to develop new kinds of computing systems that work on the principles of quantum mechanics; if such systems could be realized, potentially these could result in exponentially faster computations than possible with the kinds of computers we have today. Thus, the development and use of quantum technologies have been considered to be one possible way to solve such complex problems.
Iyengar’s group develops new quantum algorithms for problems in molecular dynamics and electronic structure. Their work is strongly influenced by College collaborators Amr Sabry, Professor of Computer Science, Phil Richerme, Associate Professor of Physics, and Jeremy Smith, Professor of Chemistry.
Using these new algorithms, Iyengar’s research is helping to explain how hydrogen bonds, which are fundamental to biological and chemical processes, behave under different conditions. This knowledge is vital, as hydrogen bonds are crucial to processes ranging from DNA structure to enzyme function, and understanding their behavior will lead to the discovery of new drugs, as well as drive healthcare and medical innovations.
In the field of materials science, hydrogen bonds influence the properties of everything from plastics to nanotechnology, and thus a better understanding of how hydrogen bonds work will lead to new energy-efficient technologies and the creation of sustainable materials that impact daily life. Hydrogen bonding also affects how water molecules interact, which in turn influences weather patterns, climate change, and the behavior of pollutants.
Iyengar’s research team at IU Bloomington is also investigating molecular wire systems, which are single molecules or chains of molecules that can carry an electric current, like tiny wires thousands of times thinner than a human hair. Scientists are studying how these molecular wire systems can be used in electronics instead of traditional materials like silicon, which will significantly shrink the size of electronic components, allowing for smaller, more powerful, energy-efficient devices such as smartphones, computers, and sensors.
Scientists are also exploring molecular wires for their role in unlocking the full potential of quantum computing, as quantum computers— which can perform complex calculations far beyond the capabilities of today’s computers—require highly efficient and ultra-fast electronic components.
Achieving Deeper Scientific Insights: “QWAIMD”
At the heart of Iyengar’s work is a method known as “quantum wavepacket ab initio molecular dynamics”, or QWAIMD, which he and his research team at IU Bloomington developed to study highly complex systems. The method allows researchers to analyze how electrons and atomic nuclei move together within molecules. (A nucleus forms the core of an atom, electrons orbit around it and are involved in chemical interactions and physical phenomena.) Iyengar’s QWAIMD will unlock deeper insights into chemical reactions and processes like hydrogen bonding and electron transport.
One of the biggest challenges in understanding chemical systems is modeling the intricate dance between electrons and nuclei. “With QWAIMD, we’ve developed a way to simulate these interactions in real time, helping us solve critical problems in fields ranging from atmospheric chemistry to nanotechnology. Now, with new quantum algorithms being developed by us, we are in a position to take these QWAIMD studies even further than we could in the past,” Iyengar explained.
Broader Impact and Quantum Computing Outreach
Beyond his research, Iyengar has made significant contributions to science education, especially in quantum computing. As part of his outreach efforts, he has worked with high school students to help them grasp the concepts behind quantum computing—an area of science that may seem intimidating to young learners.
One innovative way Iyengar explains quantum principles is by likening quantum computing to a game of darts. Just as a dartboard has multiple possible target areas, quantum systems exist in a state of probability where particles can occupy multiple positions or states simultaneously. This analogy helps students visualize complex quantum phenomena in a more accessible way.
“That is quite a beautiful analogy, particularly the way it visualizes higher dimensions and indeed helps my own understanding of how a quantum algorithm is coded, and its impact,” said Rick Van Kooten, Executive Dean of the College and Professor of Physics.
In addition to recognizing his scientific achievements, the NSF’s Special Creativity Award also highlights his commitment to making science more publicly accessible. As a key member of IU Bloomington’s Quantum Science and Engineering Center, Iyengar continues to push the boundaries of theoretical chemistry and quantum information science, with impacts that could benefit billions.