Dear All,

As the organizers of the Focus Topic "First-principles Modeling of Excited-State Phenomena in Materials" at the APS March Meeting on March 5-10 2023 in Las Vegas, we would like to encourage you to submit abstracts to this session via the APS Meetings Scientific Program Management System at https://march.aps.org/attendees-presenters/abstracts.

The description of the focus session is provided below. Confirmed Invited Speakers include:

Claudia Draxl, Humboldt University Berlin
Emmanouil Kioupakis, University of Michigan Ann Arbor
David Reichman, Columbia Univrsity
Michael Rohlfing, University of Munster
Angel Rubio, Max Planck Institute for the Structure and Dynamics of Matter and Flatiron Institute
Eric Shirley, National Institute of Standard and Technology
Volodymyr Turkowski,  University of Central Florida
Dominika Zgid, University of Michigan Ann Arbor

The deadline to submit your suggestions is October 20, 2022.

You can find the description of our Focus Topic below.

All the best,

Feliciano Giustino (UT Austin)
Li Yang (WUSTL)
Sohrad Ismail-Beigi(Yale University)
Yuan Ping (UC Santa Cruz)

Focus Session Description:

Many properties of functional materials, including bulk and two-dimensional materials and their interfaces, as well as quantum and topological materials, derive from excited-state phenomena. These processes determine properties such as band gaps, excitonic effects, electron-phonon couplings, and out-of-equilibrium dynamics of charge, spin, orbital, and lattice degrees of freedom and their couplings. Gaining deeper insight into these properties will advance our fundamental understanding of electronic structure theory beyond ground-state phenomena, and will underpin the design of new and improved materials for applications in energy-efficient electronics, solid-state lighting, solar photovoltaics, photocatalysis, and quantum technologies.

Predictive calculations of electronic excitations require theoretical frameworks that go beyond the ground-state density functional theory (DFT). In recent years, Green’s function based many-body perturbation theory methods like RPA, GW, BSE and beyond GW/BSE have been adopted by a rapidly growing community of researchers in the field of computational materials physics. These have now become the de facto standard for the description of excited electronic states in solids and their surfaces. Ehrenfest dynamics and surface-hopping schemes, e.g. based on time-dependent DFT, are used to describe coupled electron-ion dynamics as the origin of interesting physics in photo- catalysis, surface chemical reactions, scintillators, or radiation shielding. Nonequilibrium Green’s Function methods with many-body interactions from first-principles can be promising to tackle complex ultrafast and out-of-equilibrium quantum dynamics of excitons, electrons, phonons and spin. The description of electron-phonon and spin-phonon interactions using many-body Green’s function and density-matrix methods is also becoming increasingly popular.

Advances in high performance computing and scalable implementations in several popular electronic structure packages enable further progress. Sophisticated calculations are accessible for many users and feasible for large, complex systems with up to a few hundred atoms. Coupling with machine learning methods, the computational cost of excited state calculations can be further lowered by orders of magnitude. These methods are increasingly applied to interpret experiments, such as spectroscopies and femto- second pump-probe measurements, and to computationally design functional materials, interfaces, and nano-structures.

This focus topic is dedicated to recent advances in many-body perturbation theory and the theory of electron-phonon interactions in the excited state: challenges, scalable implementations in electronic structure codes, new machine learning and data-driven approaches, and applications to functional materials, two-dimensional materials and their interfaces, and quantum and topological materials. It aims to attract researchers working on the nexus of electronic and optical properties of materials, electron-phonon interactions, as well as materials and device physics.