Bulletin of the American Physical Society
APS March Meeting 2017
Volume 62, Number 4
Monday–Friday, March 13–17, 2017; New Orleans, Louisiana
Session S24: Progress in Physics Inspired by Walter KohnInvited
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Sponsoring Units: DMP DCOMP FIAP Chair: Michael Flatté, University of Iowa Room: New Orleans Theater C |
Thursday, March 16, 2017 11:15AM - 11:51AM |
S24.00001: Geometric phase effects in Bloch bands Invited Speaker: Qian Niu Much of our understanding of electron dynamics in Bloch bands date back to the pioneering work of Kohn and his contemporaries in 1950's. In this talk, I will show how the recognition of geometric phase in Bloch bands has raised our understanding of electronic properties to a new level. [Preview Abstract] |
Thursday, March 16, 2017 11:51AM - 12:27PM |
S24.00002: Theory of Donor States in Silicon Invited Speaker: Ben Murdin Kohn and Luttinger’s 1955 paper on the hydrogen-like states of a shallow donor in an indirect semiconductor with anisotropic mass produced a model that predicted the Hamiltonian, the wave functions and their energies, for both the ground state and the excited states. The paper was published just after the first spin resonance experiments on the ground state, and just before the first results for optical excitation to the excited states. The correspondence of the experimental results with Kohn's theoretical prediction is amazing, and although increases in computation power now allow exact solutions of Kohn’s Hamiltonian, they are almost the same as his approximate solutions. In this talk I shall describe two significant extensions, to include (phenomenologically) the central cell correction, and a high magnetic field. The former predict the variation among the Group V impurities in silicon and is important for emerging silicon quantum technologies, and the latter has been used to experimentally validate models of hydrogen on the surface of high magnetic field white dwarf stars. [Preview Abstract] |
Thursday, March 16, 2017 12:27PM - 1:03PM |
S24.00003: Density Functional Theory: A great physics success story Invited Speaker: Kieron Burke Last year, more than 30,000 scientific papers were published that used Kohn-Sham DFT. The material with the currently highest ever measured superconducting transition temperate (203K) was predicted from such calculations. I will discuss this wonderfully interdisciplinary field in general, the importance of non-empirical approaches to approximating the exchange-correlation functional in particular, and what the future of the field might bring. As a former student of Walter Kohn, I will include my sense of his approach to theoretical physics. [Preview Abstract] |
Thursday, March 16, 2017 1:03PM - 1:39PM |
S24.00004: DFT, Its Impact on Condensed Matter and on ``Materials-Genome'' Research Invited Speaker: Matthias Scheffler About 40 years ago, two seminal works demonstrated the power of density-functional theory (DFT) for real materials. These studies by Moruzzi, Janak, and Williams on metals [1] and Yin and Cohen on semiconductors [2] visualized the spatial distribution of electrons, predicted the equation of state of solids, crystal stability, pressure-induced phase transitions, and more. They also stressed the importance of identifying trends by looking at many systems (e.g. the whole transition-metal series). Since then, the field has seen numerous applications of DFT to solids, liquids, defects, surfaces, and interfaces providing important descriptions and explanations as well as predictions of experimentally not yet identified systems. --$\backslash \backslash $ About 10 years ago, G. Ceder and his group [Ref. 3 and references therein] started with high-throughput screening calculations in the spirit of what in 2011 became the ``Materials Genome Initiative''. The idea of high-throughput screening is old (a key example is the ammonia catalyst found by A. Mittasch at BASF more than 100 years ago), but it is now increasingly becoming clear that big data of materials does not only provide direct information but that the data is structured. This enables interpolation, (modest) extrapolation, and new routes towards understanding [Ref. 5 and references therein]. --$\backslash \backslash $ The amount of data created by ``computational materials science'' is significant. For instance, the NoMaD Repository [4] (which includes also data from other repositories, e.g. AFLOWLIB and OQMD) now holds more than 18 million total-energy calculations. In fact, the amount of data of computational materials science is steadily increasing, and about hundred million CPU core hours are nowadays used every day, worldwide, for DFT calculations for materials. --$\backslash \backslash $ The talk will summarize this enormous impact of DFT on materials science, and it will address the next steps, e.g. the issue how to exploit big data of materials for doing forefront research, how to find (hidden) structure in the data in order to advance materials science, identify new scientific phenomena, and to provide support towards industrial applications. \begin{enumerate} \item V.L. Moruzzi, J.F. Janak, and A.R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978). \item M.T. Yin and M.L. Cohen, PRB \textbf{26}, 5668 (1982). \item A. Jain, K.A. Persson, and G. Ceder, APL Mater. \textbf{4}, 053102 (2016). \item \underline {https://NOMAD-Repository.eu} \item L.M. Ghiringhelli \textit{et al}., PRL \textbf{114}, 105503 (2015); and New Journal of Physics, to be published. \end{enumerate} [Preview Abstract] |
Thursday, March 16, 2017 1:39PM - 2:15PM |
S24.00005: Predicting materials for sustainable energy sources: The key role of density functional theory Invited Speaker: Giulia Galli Climate change and the related need for sustainable energy sources replacing fossil fuels are pressing societal problems. The development of advanced materials is widely recognized as one of the key elements for new technologies that are required to achieve a sustainable environment and provide clean and adequate energy for our planet. We discuss the key role played by Density Functional Theory, and its implementations in high performance computer codes, in understanding, predicting and designing materials for energy applications. [Preview Abstract] |
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