The 2024 Summer School on Electron-Phonon Physics, Many-Body Perturbation Theory, and Computational Workflows

The 2024 Summer School on Electron-Phonon Physics, Many-Body Perturbation Theory, and Computational Workflows, held at the University of Texas at Austin, showcased the intersection of computational material science and advanced theoretical techniques. Sponsored by the National Science Foundation (NSF), the Department of Energy (DOE), the Texas Advanced Computing Center (TACC), and the Oden Institute for Computational Engineering and Sciences, this week-long event gathered 130 graduate students, postdocs, and faculty to explore cutting-edge computational methodologies. More than 500 additional attendees participated online.

A key aim was to enhance software and coding literacy within the scientific community. Through lectures and hands-on tutorials from June 10 - 16, participants gained practical experience in using supercomputers to tackle research challenges. Feliciano Giustino, Director of the Oden Institute’s Center for Quantum Materials Engineering and lead organizer, emphasized the school’s objective: "The goal is to train graduate-level students in modern techniques for computational data science and the use of high-performance computing infrastructure."

 

Voices from the Event

Emily Cook, a first-year graduate student from Florida State University, shared her focus: "I work with DFT quantum espresso, specifically in calculating the electronic band structures and density of states for the materials that my lab works with." Emily was eager to "absorb as much knowledge as I can about DFT, quantum espresso, and computational methods in general."

Kat Nykiel, a Ph.D. candidate from Purdue University, presented her research during a poster session. "I work on maxines, a graphene-like material with a sheet of carbon surrounded by metal atoms,” she explained. “We stack these 2D sheets to form a 3D matrix by simulating all possible combinations of translations and rotations.” Kat uses standard DFT to generate convex hulls to identify stable structures. She attended the school to enhance her skills in using sophisticated computational tools.

Jon Lafuente Bartolomé, a former postdoc in the Center for Quantum Materials Engineering and now an assistant professor at the University of the Basque Country, remarked, "We are happy to have over 100 participants. It's a great opportunity to discuss our code and electron-phonon physics applications." Sabyasachi Tiwari, an Oden Institute postdoc in the Center for Quantum Materials Engineering, added, "It also helps us understand the direction we should take in the future, whether it's simple chemistry problems or electrical engineering applications."

 

Workshops and Keynotes

The event began with a welcome reception on Sunday, June 9, at the Almetris Duren Residence Hall. Each day included breakfast, followed by lectures on topics such as electron-phonon physics, density functional perturbation theory, Wannier functions, many-body theory of electron-phonon interactions, superconductivity, the GW and Bethe-Salpeter Equation, and high-performance computing. In the afternoons, attendees participated in hands-on tutorials covering essential tools and methods, including Quantum ESPRESSO, EPW, calculations of mobility and superconducting properties, phonon-assisted absorption, and polarons. 

Special sessions included a workshop on mentorship and research funding and a visit to the Texas Advanced Computing Center (TACC). A standout session was the workshop "Fostering Research Success Through Mentorship, Funding, and Collaboration," led by Brandon Campitelli and Jo-anne Holley who are both Assistant Professors involved in UT Austin’s Freshman Research Initiative. Holley highlighted the role of mentorship in research settings, emphasizing its impact on professional development and productivity. Campitelli's interactive "Beverages Brainstorm" session encouraged participants to make decisions about funding, authorship, and collaboration in a relaxed setting.

Dan Stanzione, Executive Director of TACC, delivered a keynote on the evolving landscape of high-performance computing (HPC) and its role in modern AI advancements. He noted, "Large Scale AI is HPC. AI in its current form would not have happened without HPC innovations." His insights on the convergence of AI and HPC underscored the need for computational infrastructure in driving scientific breakthroughs.

The program also provided networking opportunities through a social dinner at Scholz Garten, poster sessions, and informal gatherings. The event concluded with final hackathons, tutorials, closing remarks, and a lunch. This well-rounded schedule offered participants a chance to enhance their computational skills and knowledge in material science through a mix of theoretical lectures and practical applications.

Future Directions

The Summer School underscored the need for advanced training in computational methods beyond density functional theory (DFT). Integrating DFT with excited-state calculations, transport, and optical properties of materials reflects the cutting-edge research aims of the participants. 

As computational techniques evolve, events like the 2024 Summer School are crucial in equipping researchers with the skills and knowledge to push the boundaries of material science.