Quantum Chemistry Lab

AboutAbout the lab

Electronic states determine the properties of matter

The Quantum Chemistry Lab uses theory and computation to clarify the electronic states that determine the properties of matter.
Electronic states can be observed with photoelectron spectroscopy, which uses the property that electrons are emitted when light hits a material, and with X-ray absorption spectra.
To interpret measured spectra, the lab builds its own computational methods based on quantum mechanics.
The lab also incorporates electronic structure calculations using density functional theory and AI, and analyzes material properties on high-speed computers.

ResearchResearch themes

The properties of matter are largely determined by electronic states. The lab obtains electronic states through formulations based on quantum mechanics and many-electron theory and through calculations using density functional theory and AI, and it builds original analysis methods for interpreting photoelectron spectra and X-ray absorption spectra.

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Electronic states of molecular thin films↗

In organic semiconductors, it is still not understood why electrons flow through crystals in which molecules are arranged in order. Using calculations that include even the weak bonding and vibrations between molecules and the interaction between molecules and the substrate, the lab visualizes the electronic states of thin films. Part of this research is international collaboration with universities in Germany and France.

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Turning carbon dioxide into fuel with a photocatalyst↗

The lab used density functional theory calculations to investigate the pathway by which carbon dioxide is reduced on a photocatalyst made of zirconium oxide and nickel. In collaboration with Izumi Lab at the same university, it showed that oxygen vacancies on the surface capture carbon dioxide and that methane is formed via carbon monoxide.

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Probing the inside of magnets with X-rays↗

The lab studies magnetic EXAFS, fine oscillations that appear in the difference between absorption spectra measured with circularly polarized light, a special kind of light, applied in right-handed and left-handed forms. To obtain clues for tracing the relationship between magnetism and structure, the lab is developing analysis methods in collaboration with Osaka University.

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