CCL: APS March Meeting 2020, Focus Topic 16.01.04



 Sent to CCL by: "Andre  Schleife" [schleife(a)illinois.edu]
 Dear Colleagues,
 The abstract submission deadline for the APS March Meeting (March 2-6, 2020;
 Denver,
 CO) is imminent (this Friday, 10/25), hence a quick reminder: Please consider
 submitting
 your abstract to the Focus Topic "First-principles Modeling of
 Excited-State Phenomena in
 Materials", organized by Serdar Ogut (UIC), Yuan Ping (UC Santa Cruz),
 Sahar Sharifzadeh
 (Boston University), and myself (UIUC). It is cross-listed in DCOMP, DCP, and
 DMP.
 After a great list of abstracts and great attendance last year, we continue in
 2020 with the
 same name and hope to see again many stimulating discussions! For this, we need
 your
 support, so if you are working in these fields of research (see description
 below), please
 consider submitting your contributed abstract to our focus topic. A strong
 showing from
 the community will ensure the FT's success and continuity. Were looking forward
 to seeing
 many of you in Denver in March!
 FT description:
 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.
 With best regards,
 Serdar Ogut (University of Illinois, Chicago),
 Yuan Ping (UC Santa Cruz),
 Andre Schleife (UIUC),
 Sahar Sharifzadeh (Boston University)