Nothando Khumalo is no stranger to taking the initiative, and her courage to follow her dreams has had exponential benefits. As a junior in Computer Science and Chemistry at Bowdoin College, she applied on her own to the Sustainable Research Pathways High-Performance Computing (HPC) program, designed to connect U.S. researchers and project leaders with students and faculty from all across the U.S. and its territories to encourage lasting collaborations, jump start careers, and build innovative workplace environments. Often students, particularly undergraduate students, join faculty from their institutions in the SRP program.
Nothando was paired with Dr. Hubertus van Dam, HPC Applications Architect in the Energy and Photon Sciences Directorate at Brookhaven National Lab. Together they worked on fast and accurate chemistry solutions based on NWChemEx with the goal to reduce the amount of computing required and thus the cost of calculations, particularly for big systems.
“I was certainly impressed with Nothando. She had experience with HPC, and she was able to adjust to meet the abilities and needs of students working on another project that she helped with,” says Dr. van Dam. “It would have been a lot more difficult to meet her through normal channels, but through SRP, these students who are interested in our work are basically coming to us. And we can immediately have a hands-on experience.”
The duo were able to implement the screening method they were exploring. There are still some loose ends to tie up, but they hope to have it up and running very soon, which could eventually bring down calculation costs. “This would be a step up from what we currently have,” says Dr. van Dam. “The SRP program helps us by bringing additional people and additional resources into the lab, allowing us to explore these topics.”
For her part, Nothando appreciated the opportunity to work in a National Lab, to explore new subjects, and to work with people she admired. “Dr. van Dam is extremely kind and one of the best research mentors I’ve ever had in my life,” she says. Luckily, her appointment with Dr. van Dam has been extended to finish the work they started, and the two are preparing a paper and presentation for the Exascale Computing Project Annual Meeting in January.
Moreover, after meeting research scientists from Europe (including Dr. van Dam) during her time in Brookhaven, Nothando was inspired to apply for a Fulbright to return to Italy (where she had previously studied at the University of Padua) and pursue more computational chemistry research. “I really gained an appreciation for working with people from different cultural backgrounds,” she says.
Ultimately, she wants to get a Ph.D. and perhaps an M.D. as well to keep working on computational chemistry with a focus on medical research and drug discovery.
“My school is pretty small, and I knew I wouldn’t be able to work there after I graduated,” she notes. “But Brookhaven is the kind of place where I can see myself working after I graduate. I liked it so much, I would love to do this forever.”