CCL: APS March Meeting 2018, Focus Topic 16.1.4

 Sent to CCL by: "Andre  Schleife" [schleife- -illinois.edu]
 Dear Colleagues,
 The abstract submission deadline for the APS March Meeting (March 4-8, 2019;
 Boston,
 MA) is coming up (Friday, 10/26), 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, DMP as
 16.1.4,
 5.1.7, 36.16.1.4.
 This is also a continuation of the 2018 focus topic (and before) with the same
 name. Last
 year we had the biggest attendance this far, which led to many stimulating
 discussions and
 we would like to continue this success in 2019! If you are working in these
 fields of
 research, 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 Boston 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)
 --
 Andr Schleife
 Assistant Professor
 Department of Materials Science and Engineering
 University of Illinois, Urbana-Champaign
 Email: schleife===illinois.edu
 Phone: +1 (217) 244 0339
 Web: http://schleife.matse.illinois.edu