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Computational Materials Science Lab
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A computational materials science lab that uses quantum-theoretical calculations to clarify how electricity and heat flow.
AboutAbout the lab
Reading the flow of electricity and heat through quantum-theoretical calculations.
The Computational Materials Science Lab studies the electron transport properties of organic semiconductors, nanocarbon systems, and other materials through computer calculations based on quantum theory.
The lab has developed the time-dependent wavepacket diffusion method, a large-scale calculation method that can calculate electric current and heat flow in nano- to micron-scale systems starting from an atomic and molecular picture.
Because this method can handle assemblies of nearly 100 million atoms and molecules at room temperature, it has the advantage that its results can be compared quantitatively with experiments.
The lab carries out its research in cooperation with the theory group of the Research Center for Organic-Inorganic Quantum Spin Science and Technology.
Key terms
- Time-dependent wavepacket diffusion method
- A method that couples the time evolution of electron wavepackets with molecular dynamics and calculates electrical conductivity, mobility, and other quantities using the Kubo formula
- Order-N
- A fast algorithm (order-N method) for speeding up calculations of large systems
- Ballistic transport
- Transport in which electrons travel with almost no scattering along the way
NewsLab news
A postdoctoral researcher's paper on the quasiparticle spectrum of rubrene was published in Japanese Journal of Applied Physics
The lab is jointly run with the Kobayashi Lab in the Division of Physics and Engineering
A paper co-authored with the Takeya Group at the University of Tokyo was published in Nature Communications
Prof. Ishii has set up an independent lab
ResearchResearch themes
The Computational Materials Science Lab investigates how easily electrons and heat flow, using calculations based on quantum theory. The lab has developed the time-dependent wavepacket diffusion method, which calculates electric current, heat flow, and thermoelectric properties starting from an atomic and molecular picture, and uses it to study the transport properties of organic semiconductors and nanocarbon systems.
*Illustrative imageDeveloping large-scale transport calculation methods
The lab develops order-N transport calculation methods based on quantum theory. It applies them to electrical conduction properties, the Hall effect, and thermoelectric properties.
*Illustrative imageElectron transport properties of organic semiconductors
By including both Holstein-type and Peierls-type electron-phonon coupling, the lab analyzes transport ranging from hopping conduction to band conduction.
*Illustrative imageElectron transport properties of nanocarbon systems
The lab investigates the electron transport properties of carbon nanotubes, graphene, and similar materials. In carbon nanotubes with channel lengths from nanometers to micrometers, it studies the transition from ballistic transport to diffusive transport.
MembersFaculty
The members of the Computational Materials Science Lab consist of faculty, postdoctoral researchers, researchers, and undergraduate students.As of 2026
- ProfessorHiroyuki Ishii
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Carbon nanotube (8,8) 3D spacefill” Jynto (talk) / CC0 (cropped)
- Developing large-scale transport calculation methods: “The catalyst high performance computing (HPC)” ENERGY.GOV / Public domain (cropped)
- Electron transport properties of organic semiconductors: “Pentacene molecule spacefill from xtal” Jynto (more from this user) / CC0 (cropped)
- Electron transport properties of nanocarbon systems: “Carbon nanotube zigzag povray cropped” Carbon_nanotube_zigzag_povray.PNG: Arnero derivative work: Antony-22 (talk) / Public domain (cropped)
- Related lab (計算物性物理学): “Carbon nanotube zigzag povray” Arnero / Public domain (cropped)
- Related lab (電子スピン共鳴分光): “Electron spin resonance spectroscopy” Bill Branson (Photographer) / Public domain (cropped)
- Related lab (スピントロニクス研究室): “Molecular-beam epitaxy system at LAAS 0509” Guillaume Paumier (user:guillom) / CC BY-SA 3.0 (cropped)
- Related lab (表面科学): “Scanning tunneling microscope-MHS 2237-IMG 3820” Rama / CC BY-SA 3.0 fr (cropped)
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