Ph.D. student Thando Khumalo (NarangLab) is only the second UCLA student in nearly 20 years to receive the prestigious DOE Computational Science Graduate Fellowship.
A chemistry Ph.D. student, Khumalo joined Professor Prineha Narang’s group in the Spring of 2024. She graduated with a B.A. in Computer Science and Italian with a minor in Chemistry from Bowdoin College in 2023. As an undergraduate, Khumalo completed computational chemistry research projects at Bowdoin College, Northeastern University, and Brookhaven National Laboratory, working under Dr. Allison Dzubak, Dr. Mary Jo Ondrechen, and Dr. Hubertus Van Dam, respectively. Her research interests range from machine learning for protein active site prediction, performance optimization in NWChem (a high-performance computational chemistry software) and software development for exascale computing. She recently served as a Fulbright research grantee in Italy at the University of Padua, completing her project entitled “An Investigation of Selenium-based Compounds that Inhibit SARS-CoV-2”.
At UCLA, she will focus on quantum algorithm development. “We don’t have large quantum computers yet, so I’m interested in leveraging High Performance Computers (HPCs) to simulate quantum computers,” Khumalo said. “In these simulations, I want to learn how quantum algorithms can best be used to understand the chemistry of complex molecules, like those used for carbon capture and pharmaceuticals.”
Khumalo volunteers for Black Girls Code, a nonprofit organization dedicated to empowering young girls of color by teaching them coding, technology, and digital skills to inspire them to pursue careers in STEM fields. She is organizing a quantum seminar for them on January 25, 2025, where she will teach girls ages 12-15 how to create fractal art using quantum circuits.
“Fractals are artistic designs that reflect patterns describing the complex world around us, such as patterns of bacteria growth and human lung structures,” Khumalo explains. “By drawing connections between quantum computation and this art form, the seminar will demonstrate how quantum computing can be used to represent the natural world and address important issues like the complex chemistry behind drug design. The goal is to inspire the girls at a young age to pursue fields where women of color are underrepresented. The workshop aims to teach them the basic principles of quantum computing and how it can model the world’s complexity more effectively than classical computers.”
Established in 1991, the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) provides outstanding benefits and opportunities to students pursuing doctoral degrees in fields that use high-performance computing to solve complex science and engineering problems. Notably, the fellowship offers the opportunity to conduct a four-month practicum at one of 21 DOE national laboratories.
The program fosters a community of energetic and committed Ph.D. students, alumni, DOE laboratory staff and other scientists who want to have an impact on the nation while advancing their research. Fellows come from diverse scientific and engineering disciplines but share a common interest in using computing in their research.
Penny Jennings, UCLA Department of Chemistry & Biochemistry, penny@chem.ucla.edu.
