I report on our efforts to perform large-scale total-energy electronic-structure calculations in the density-functional theory (DFT) that clarify atomic and electronic structures of nanometer-scale materials and structures. Calculations have been done by our newly developed real-space scheme implemented in our RSDFT code (Real-Space Density-Functional-Theory code). The RSDFT has been designed and tuned to perform large-scale density-functional calculations on multi-core massively-parallel architecture computers.

Atsushi Oshiyama is a professor at Department of Applied Physics in The University of Tokyo. He has been working in the field of computational materials science and condensed matter physics (http://oshiyama.t.u-tokyo.ac.jp/index-e.html). He is interested in cross-disciplinary collaboration among materials scientists and computer scientists, and now heads a research project, Materials Design through Computics, (http://computics-material.jp/index-e.html) supported by MEXT, Japan. His main area of expertise is the first-principles calculations for nanomaterials, surfaces and interfaces, and imperfection in materials. One of his targets is to find new materials or structures which exhibit new properties by the computics approach. He has obtained BS, MS and PhD in Physics from The University of Tokyo. After spending several years at the University of Tokyo and at IBM T. J. Watson Research Center (NY), he joined Research Laboratories of NEC Corporation (Tsukuba), where he continued to pursue the research in materials science using the vector supercomputers from NEC. In 1995, he joined the faculty of University of Tsukuba, and then moved to The University of Tokyo in 2007. Source: https://www.xsede.org/web/international-hpc-summer-school/2013-wiki/-/wikid/0qDR/2013+Wiki/Presenters+and+Staff

Researchers should cite this work as follows:

• Atsushi Oshiyama (2014), "[Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme," https://nanohub.org/resources/19470.

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1. density functional theory (DFT)
2. electronic structure
3. Illinois
4. materials science
5. NanoBio Node at Illinois
6. nanomaterials
7. total energy