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Focus Topic Speaker Nominations: First-principle ... (No replies)
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As the organizers of the Focus Topic "First-principles Modeling of Excited-State Phenomena in Materials" we encourage you to submit nominations for invited speakers, via the APS Meetings Scientific Program Management System at https://www.aps.org/meetings/march/abstracts/index.cfm.
The deadline to submit your suggestions is August 24, 2018 (at 11:59 p.m. EDT) and we strongly value community input! You can find the description of our Focus Topic below.
All the best,
Serdar Ogut (University of Illinois, Chicago),
Yuan Ping (UC Santa Cruz),
Andre Schleife (UIUC),
Sahar Sharifzadeh (Boston University)
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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.