Fall 2017

Welcome new PhD students Manny Bier and Shuyang Yang!


Noa is co-organizing with André Schleife (University of Illinois at Urbana Champaign), Alexie Kolpak (MIT), and  Adrienn Ruzsinszky (Temple University) the Focus Topic “First-principles Modeling of Excited-State Phenomena in Materials” in the 2018 APS March Meeting:

Many properties of functional materials, interfaces, and nano-structures derive from electronic excitations. These processes determine properties such as ionization potential and electron affinity, optical spectra and exciton binding energies, electron-phonon coupling, charge transition levels, and energy level alignment at interfaces. In addition, hot carriers in semiconductors and nanostructures are generated, transition between excited states, transfer energy to the lattice, and recombine with each other. It is necessary to understand these properties from a fundamental point of view and to achieve design of materials with optimal performance for applications e.g., in transistors, light emitting diodes, solar cells, and photo-electrochemical cells. A proper description of electronic excitations requires theoretical approaches that go beyond ground state density functional theory (DFT). In recent years, Green’s function based many-body perturbation theory methods like RPA, GW, and 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. 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 few hundred atoms. 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 electron-ion dynamics methods for electronic excitations: challenges, scalable implementations in electronic structure codes, and applications to functional materials, interfaces, molecules, and nano-structures. It aims to attract researchers working on the nexus of electronic and optical properties of materials, hot electron dynamics, and device physics.

Abstract submission is now open! Please submit your abstracts to sorting categories 16.1.3, 5.1.7, or 12.1.12

This Fall catch Noa at the UCLA Institute for Pure and Applied Mathematics (IPAM) long program “Complex High Dimensional Energy Landscapes