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分子・物質シミュレーション中核拠点形成 第31回CMS(計算分子科学)セミナー

演 題 「DYNAMICS ON THE NANOSCALE: Time-domain ab initio studies of molecular-semiconductor interfaces, carbon nanotubes, and quantum dots」
日 時 2007年04月26日(木) 16:00
講演者 Prof. Oleg V. Prezhdo University of Washington, Department of Chemistry
場 所

計算科学研究センター2階 会議室

概 要

Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including carbon nanotubes, quantum dots, conducting polymers, inorganic semiconductors and molecular chromophores. We have developed state-of-the-art non-adiabatic molecular dynamics techniques and implemented them within time- dependent density functional theory in order to model the ultrafast photoinduced processes in these materials at the atomistic level, and in real time.

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平田 文男、信定 克幸(理論・計算分子科学研究領域)