Short Course: Electron-phonon Physics from First Principles: Theory and Computational Tools

ORAL · MAR-SH05 · ID: MAR-SH05

The interaction between electrons and phonons lies at the heart of many technologically critical phenomena, from charge and heat transport in semiconductors, to phonon-assisted optical absorption, polaron formation, and conventional superconductivity. In recent years, fast-paced progress in ab initio methods and software has made it possible to compute electron-phonon interactions and their effects on material properties with predictive accuracy. This short course introduces students, postdocs, and researchers to modern first-principles approaches for modeling electron-phonon physics, with a focus on data and automation. The course will combine foundational theory with state-of-the-art computational methods based on density-functional perturbation theory, maximally localized Wannier functions, and many-body Green's function techniques. Participants will learn how to use open-source tools such as EPW (https://epw-code.org), and will gain hands-on experience into automated workflows for computing transport coefficients, optical spectra, superconducting critical temperatures, self-trapped polarons and exciton-polarons. A highlight of this course will be hands-on demonstrations using online Jupyter notebooks via the MATCSSI cloud integration (https://matcssi.tacc.utexas.edu), without requiring any installation on the day. Topics covered include: Ab initio many-body theory of electron-phonon interactions, transport phenomena, phonon-mediated superconductivity, phonon-assisted optical processes, polarons; new programming paradigms in electron-phonon physics, including OpenMP and OpenACC; Hands-on tutorial with EPW (in combination with Quantum ESPRESSO and Wannier90).

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