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Model/Experiment: Links and Limits

2011 Glass & Optical Materials Division Spring Meeting

This session explores the linkage between theory and experiment for amorphous systems, including how do we best compare computer models and diffraction data, and what improvements are needed; state of the art for structural modeling, codes and their evolution: plane wave DFT, local basis methods, empirical potentials. Current and future prospects, novel simulation techniques to form models which, by construction, satisfy experimental data and are an energy minimum, special methods to determine/simulate rare (long time) events and diffusion; and emerging linkages in NMR theory and experiment, transport: theories to compute T-dependence of conductivity from first principles and I-V characteristics from atomistic models, and experiment and theory at high pressure.


David Drabold, Ohio University, USA


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