School on Electron-Phonon Physics from First Principles

University Of Texas At Austin, Austin TX

Investigators

Abstract

NONTECHNICAL SUMMARY This award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. The focus of this summer school will be on calculating how electrons interact with oscillations of atoms in the crystal, or phonons starting from fundamental understanding of electrons and atoms, the building blocks of materials. The electron-phonon interaction plays an important in determining the temperature dependence of many electronic and optical properties of solids, and plays a central role in technologically important phenomena, from charge and heat transport to superconductivity and light-driven phase transitions. With rapid progress in materials design and data-driven materials discovery there is a growing need for more advanced computational methods that start from the atomic level together with their implementation in software to describe complex functional properties of materials and materials systems with predictive accuracy. This summer school will bring together expertise from across the nation and the world to introduce participants to advanced first principles methods for calculating electron-phonon physics and related materials properties, including lectures on the quantum mechanical theory of systems of many particles, software implementations, and hands-on training sessions. The school will be followed by a hackathon event guided by experts from the Texas Advanced Computing Center, and devoted to creating and maintaining sustainable cyberinfrastructure. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers. This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow’s cyberinfrastructure. This school will also foster partnerships between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritized in order to increase diversity in STEM. An event dedicated to diversity and inclusion will be held during the school. TECHNICAL SUMMARY This award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. This school will introduce researchers to state-of-the art techniques for predictive first principles calculations of electronic, optical, and transport properties of materials at finite temperature. By the end of the school participants will be able to compute electron-phonon couplings, band structures including zero-point quantum fluctuations and temperature effects, optical properties including phonon-assisted quantum processes, critical temperature and superconducting gap of phonon mediated superconductors, electron and hole mobilities in semiconductors, the resistivity of metals, and polaronic properties. These properties are essential for designing the materials that will underpin future technology, including solar cells, displays, touch screens, superconducting cables, portable electronics, batteries, and quantum computers. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers. This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow’s cyberinfrastructure. The school will also foster partnership between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritized in order to increase diversity in STEM. An event dedicated to diversity and inclusion will be held during the school. This award by the Division of Materials Research within the NSF Directorate of Mathematical and Physical Sciences is jointly supported by the NSF Office of Advanced Cyberinfrastructure in the Directorate of Computer and Information Science and Engineering. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.