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ABSTRACT
Hybrid Quantum/Classical Approaches of Nano- and Meta-Materials
Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan. http://www.mat.elec.okayama-u.ac.jp
The International Conference on Computational & Experimental Engineering and Sciences 2009, 13(3), 63-64. https://doi.org/10.3970/icces.2009.013.063
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Unique properties in artificially designed new materials are demonstrated via multiple-scale computational techniques. A density-functional/classical molecular-dynamics method is employed to investigate segregation dynamics of dopants in nanostructured ceramics/semiconductors. We also develop a classical electromagnetic simulation algorithm combining with an electronic-structure calculation for analysis on optical properties of meta-materials. We demonstrate that these novel algorithms are highly optimized for ultra-scale parallel computers.
This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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