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Quantum Computational Science Lab
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A lab that designs both materials and devices through quantum mechanical calculations.
AboutAbout the lab
Designing materials and devices through computation
The lab uses computational theory based on quantum mechanics to design nanoscale devices from a microscopic perspective.
It also develops multiscale algorithms that describe the behavior of large systems from microscopic information.
Examples include the design of molecular devices through quantum transport calculations, and the design of electrochemical devices through first-principles calculations and kinetic Monte Carlo calculations.
The lab also develops quantum algorithms for using rapidly advancing quantum computers in the research and development of molecular and solid-state materials, and carries out theoretical design of new quantum computers by discovering new quantum phenomena.
Key terms
- First-principles calculations
- A method of calculating the properties of matter from the fundamental equations of quantum mechanics, without relying on experimental values
- Quantum algorithms
- A computational procedure run on a quantum computer, expected to be faster than existing computers
- Ion conduction
- The transport of electric charge through a material by the movement of electrically charged atoms (ions)
ResearchResearch themes
The lab designs materials and devices inside the computer. Through computation, it connects scales from the atomic to the large: from searching for the structures of new materials, to the conduction of electrons and ions, catalytic reactions, and the behavior of whole devices. It is also developing quantum algorithms to run on quantum computers.
*Illustrative imageSearching for New Materials from Elemental Information Alone
The lab generates structures with a genetic algorithm based on first-principles calculations, which can determine stable compositions and structures from information on the types of elements alone. It can search for the structures of bulks, surfaces, sheets, and nanoclusters, and has found new electrides, new boron-containing MAX phase compounds, and two-dimensional compounds.
*Illustrative imageSolving the Motion of Electrons in Materials
The motion of electrons in materials is essential not only for designing electronic devices but also for understanding and predicting the electronic functions of materials. In addition to evaluating conductivity through band calculations, the lab simulates the real-time evolution of wave functions using the time-dependent Schrödinger equation, and spin-dependent electron tunneling using the nonequilibrium Green's function method.
*Illustrative imageIons Moving Through Materials
Ion conduction is the phenomenon in which ions move and diffuse through a material, and it is extremely important in the development of energy conversion materials. Using first-principles molecular dynamics, neural network potential molecular dynamics, and kinetic Monte Carlo calculations, the lab has a track record with oxide-ion conductors, proton conductors, and hydride-ion conductors.
*Illustrative imageFinding the Pathways Along Which Catalysts Drive Reactions
Chemical reactions are central to the conversion of substances, and catalysts are essential for making them proceed efficiently. The lab determines the transition states of reactions with first-principles calculations and follows the dynamics with first-principles molecular dynamics to find reaction pathways. It has a track record in calculations of polymer polymerization reactions and of ammonia synthesis and decomposition reactions using electrides.
MembersFaculty
The lab's members consist of faculty, research fellows, doctoral, master's, and undergraduate students, technical staff, and secretaries.
- ProfessorTomofumi Tada
- Project Assistant ProfessorAkihiko Takamatsu
- Project Assistant ProfessorWu Tong
VoicesStudent voices
Compiled from answers by students who were in the lab. Ratings and reviews reflect individual students' experiences, not the lab's official views.
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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: “Chladni plate 18” Exhibit made by Estes Objethos Atelier, photo by Rodrigo Tetsuo Argenton / CC BY-SA 4.0 (cropped)
- Searching for New Materials from Elemental Information Alone: “Tetrahedrite - Black Pine mine, Granite Co., Montana, USA” Ivar Leidus / CC BY-SA 4.0 (cropped)
- Solving the Motion of Electrons in Materials: “Plasma globe 60th” Colin / CC BY-SA 3.0 (cropped)
- Ions Moving Through Materials: “Fluorescent ink in water 4” Schbence / CC BY-SA 4.0 (cropped)
- Finding the Pathways Along Which Catalysts Drive Reactions: “Belousov Zhabotinsky reaction ( )” Stephen Morris from Toronto, Canada / CC BY 2.0 (cropped)
- Related lab (原子力エネルギーシステム研究室): “HFIR Refueling July )” Oak Ridge National Laboratory / CC BY 2.0 (cropped)
- Related lab (物性物理学研究室): “Dr Gaines with Dilution Refrigerator” Wolfgang$318 / CC BY-SA 4.0 (cropped)
- Related lab (応用物理学研究室): “NH3-Dipole-Moment” Arcturus10 / CC BY-SA 4.0 (cropped)
- Related lab (エネルギー創生材料学研究室): “Nuclear Fuel Cycle” No machine-readable author provided. Tungsten assumed (based on copyright claims). / Public domain (cropped)
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