RSS21 Revolutionary Simulation Software
japanese page

Multiscale Simulation System for Function Analysis of Nanomaterials

Advanced first principles software for atomistic structure and property
calculation enabling innovative research of nano-scale device

Senior Researcher Takao Ohno

Atomic scale devices and materials fabricated by using Nanotechnology are the key-technology of the 21-th century society, providing the technology breakthrough for ultra-fast information systems and highly efficient infrastructure systems sustainable by the natural environment. For the development of atomic scale devices and materials, new nano-scale material/device science enabling to design their structure and properties, investigating the structure-functional relationship at the atomistic level, is greatly needed. The new science requires the quantum mechanical understanding and research of devices and materials rather than the conventional try & error experimental approach, and first principles simulation is essential for the understanding and research. In this subject, we develop cutting-edge first principles calculation software capable of performing large-scale and highly accurate atomistic simulations of nano-scale devices and materials. The following are major features of the software developed in this study.

(1) Multi-physics simulation

Quantum mechanics integrates several different physics at the atomistic level so that Nanotechnology is essentially muti-physics unified by the quantum mechanics principle. Our first principles software is designed to theoretically investigate several different physics including dielectric and optical response, magnetic properties, electron conduction, and spin electronics, on the basis of quantum mechanics.

(2) Multi-scale simulation

Multi-scale simulations are necessary to design nano-scale materials and nano-scale composite, investigating the relationship between their atomistic structure and function/property. Our first principles software has facilities of conducting multi-scale simulations of materials, using a newly developed quantum-classical hybrid mechanics calculation technique and empirical inter-atomic interaction potentials.

(3) Platform of problem solving environment

Our software is supported by "platform of problem solving environment", an easy to use graphical user interface navigating first-principles simulation. Platform of problem solving environment integrates our software and material databases and facilitate nano-scale material research and survey on computer.


Quantum mechanical analysis of large scale nano-composite system. Two interacting nano-tubes in a crossed configuration works as a Worm gear. The gear dynamics of the tubes is quantum mechanically analyzed and their potentials to MEMS applications are studied by first principles.


First-principles model of amorphous hafnium aluminate: a promising gate insulator material of CMOS transistor of next generation. Electronic and lattice dielectric responses of the model are calculated by first principles.

page top