Quantum Function Analysis, Nano Device Simulator

Nanodevices, such as semiconductor devices, are at the core of Japan’s industrial competitiveness. For semiconductor devices, extreme miniaturization inthe nanometer range is being pursued to further increase their high performance and high integration. Likewise, the integration of different materials and concepts to diversify functions, such as the use of new materials, i.e., oxides, magnets, organic materials, and nanotubes, and adoption of new principles in spin and light, are now being explored. Quantum theory-based analytical techniques for performing precise non-parametric analysis of particle structure and function have replaced conventional empirical simulation as indispensible tools in the design and development of highly functional next-generation nanodevices.

In this sub-project, we aim to construct a simulation system that makes full useof advanced computational environments by conducting research and development on computational methods and algorithms that enable accurate quantum-theoretical analysis and prediction of nanodevice structure and function in order to realize the creation of revolutionary function nanodevice structures and permit functional analysis of extremely miniaturized nanodevices. In particular, we will carry out research and development to enhance the functionality and sophistication ofab initio electronic state calculations, enable high precision analysis of atom and electron dynamics, and support other large-scale ab initio calculations.

We expect to contribute to generating innovations in the field of nanodevices, beginning with next-generation semiconductor nanodevices that will enable material search and functional analysis and prediction of complex devices such as organic devices and new energy conversion devices such as solar cells.

First principles electronic structure calculation software
PHASE
UVSOR
PHASE-Viewer
ASCOT