3 January, 2024

Dear All,

The goal of this school is to introduce participants to first-principles calculations for electron-phonon physics and excited-state phenomena using the open-source electronic structure codes EPW, Quantum ESPRESSO, Wannier90, and BerkeleyGW. The emphasis will be on advanced calculations of transport, optical, and superconducting properties of materials using density-functional perturbation theory, GW quasiparticle calculations of band structures, and calculations of optical properties using the Bethe-Salpeter equation (BSE). Materials of interest include, but are not limited to: semiconductors, two-dimensional materials, conventional superconductors, correlated electron systems, and topological quantum matter.

This event is primarily intended for graduate students and postdocs in computational condensed matter and materials physics, computational materials science, and computational solid-state chemistry. Faculty and senior researchers active in these areas are most welcome to join the school and are encouraged to participate.

This school will be the fifth edition of a series of electronic-structure schools that started at the International Center for Theoretical Physics in Trieste in 2018, and continued in the U.S. with one virtual event in 2021, one in-person event in 2022 at the University of Texas, Austin, and a virtual event in 2023.

The motivation for this school is that there is a growing need for training in advanced electronic structure methods and software beyond density functional theory (DFT). Over the past decades, DFT has become the workhorse of computational materials modeling and design at the atomic scale; it has enabled the creation and growth of major computational materials databases such as Materials Project, AFLOW, OQMD, NoMad, and Materials Cloud; and it has provided vast datasets that are used to train AI/ML models. This body of DFT-generated computational knowledge primarily consists of ground-state materials properties, such as structures, formation energies, and convex hulls. In contrast with such an abundance of data for ground-state properties, information about excited-state properties, such as transport and optical properties, remains scarce. The main reasons for this lag are threefold: (i) excited-state calculations are computationally much more demanding than standard DFT; (ii) calculation workflows for excited-state properties are more complex and less standardized than for ground-state DFT; (iii) these calculations require familiarity with advanced concepts that may not be covered in standard graduate programs in MSE, ECE, Chemistry, and Physics Departments. Within this context, our hope is that this summer school will contribute to fill this skill and knowledge gap by training the next generation of computational condensed matter theorists into state-of-the-art theory, algorithms, and software. Furthermore, we hope that this school will contribute to increasing software and coding literacy in the community, especially at a time when coding skills are in extremely high demand both in academia and beyond. Students and postdocs from experimental groups are also strongly encouraged to participate.

The school will consist of morning theory lectures, followed by afternoon hands-on tutorials using the supercomputers of the Texas Advanced Computing Center (TACC). We anticipate a guided visit to TACC to see some of the world's largest supercomputers in action. Lectures and tutorials will be delivered by the lead developers of the EPW, Quantum ESPRESSO, Wannier90, and BerkeleyGW software packages.

We plan to welcome participants at the University of Texas, Austin, on the afternoon of Sunday, June 9; start the school on the morning of Monday, June 10; and conclude on Sunday, June 16 at lunchtime. We will have the opportunity to cover for the travel and subsistence expenses of approx. 45 students and postdocs currently affiliated with U.S. Universities and National Laboratories.

The school is sponsored by the U.S. National Science Foundation (NSF), Office of Advanced Cyberinfrastructure (OAC) and Division of Materials Research (DMR) under award 2103991, by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award DE-SC0020129, by the Texas Advanced Computing Center (TACC), and by the Oden Institute for Computational Engineering and Sciences.

We look forward to welcoming you to Austin!

The Organizers