新学術領域「コンピューティクスによる物質デザイン：複合相関と非平衡ダイナミクス」
計画研究／公募研究「ｘｘｘｘ」

Computational Materials Design—from basics to applications
Hideaki Kasai
Department of Precision Science & Technology and Applied Physics, Osaka University,
2-1 Yamadaoka, Suita, Osaka 565-0871, Japane-mail: kasai@dyn.ap.eng.osaka-u.ac.jp

The increasing demand for more advanced technology, coupled with the astonishingdevelopment of nanotechnology in the 21st century, necessitates the more advanced techniques inthe elucidation of material function formation mechanisms and realization of new generation
functional materials. Complex materials such as artificially patterned structures, nanosized integratedcircuits, magnetic storage devices, composite materials, polymer blends, doped transition metaloxides, self-assembling nanostructures, molecular electronics, among others, are engineered anddesigned to have the desired properties for basic and technological applications. In the design offunctional materials, relevant questions arise:-Can we achieve an understanding of collective phenomena to create materials with novel
and useful properties?
-Can we design materials which have predictable, and yet often unusual properties?
-Can we harness, control, or mimic the exquisite complexity of nature to create newmaterials that repair themselves, respond to their environment, and perhaps even evolve?
With the advent of advanced computational facilities and techniques, ComputationalMaterials Design (CMD®) [1] is now a reality. Here, the fundamental properties of materials areaccurately calculated through first-principles (ab-initio) calculations; that is, the properties ofmaterials are calculated accurately from fundamental equations of quantum theory without empiricalparameters. Its impact on industrial research and development has become very significant in thepast years and is expected to grow in the coming years with the explosion of the number of granted
patents purely based on CMD.
In the conference, the current state-of-the-art facilities in Materials Design, esp., efforts
being made to employ CMD techniques (cf., e.g. [1,2]), together with the associated (Surface)
Reaction Design (CRD) techniques [3] will be discussed; highlighting benchmark systems such as
bio-inspired materials design, role of inducing spin polarization, and controlling the dynamics ofreaction partners, with special attention to Fuel Cell and (Nano) Spintronics applications [1-5].
References:[1] H. Kasai, H. Akai and Y. Yoshida, Computational Materials Design from Basics to ActualApplications, Osaka University Press (2005) (in Japanese).
[2] H. Kasai and M. Tsuda, Intelligent/Directed Materials Design for Polymer Electrolyte Fuel Cells
and Hydrogen Storage Applications, Osaka University Press (2008) (in Japanese).
[3] H. Kasai, W.A. Dino, R. Muhida, Prog. Surf. Sci. 72 (2003) 53.
[4] For further specific references, cf., e.g., www.dyn.ap.eng.osaka-u.ac.jp/pub.html.
[5] Spintronics (a newly coined word meaning “spin transport electronics”), also known asmagnetoelectronics, is an emerging technology that exploits both the intrinsic spin of the electronand its associated magnetic moment, in addition to its fundamental electronic charge, in solid-state
devices, in the nano-scale dimensions. (US Patent No. 7,432,572, B2).