************第２７回尾張コンプレックスセミナー*************

題目：　Quantum Chemical Molecular Dynamics of Dynamic 
Self-Assembly and Erosion　Processes under Extreme Conditions

発表者：　Stephan Irle　　　Department of Chemistry,Graduate 
School of Science,Nagoya University

日時：　１０月３０日（火）午後２時００分～

場所：　情報科学研究科６階６１６号室

内容： 
The formation or erosion processes of nanometer-scale molecular materials
are inaccessible to “conventional quantum chemical approaches” such as
density functional theory (DFT) due to their large size.  We recently
demonstrated that a full-scale quantum chemical treatment of the dynamics of
high-dimensional systems is possible: using density functional tight binding
(DFTB), we recently performed MD simulations of fullerene, carbon onion, and
carbon nanotube self-assembly as well as high-temperature graphite erosion
processes, all with full consideration of the electronic structure of these
nanoscale systems. 
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