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Computational Physics Lab
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The lab designs new materials through computational physics, using quantum mechanics and machine learning.
AboutAbout the lab
Developing new materials with quantum mechanics and artificial intelligence
The Computational Physics Lab combines fundamental principles of physics, such as quantum mechanics and statistical mechanics, with machine learning to investigate the properties of materials through calculation.
The lab aims to clarify the mechanisms behind electrical, magnetic, optical, chemical, and mechanical properties, and to theoretically design materials with desirable properties.
It focuses on developing materials important for industrial development and for energy and environmental issues, working on topics such as catalysts that convert carbon dioxide and the machining of diamond.
On the lab's website, it is introduced under the name "Morikawa-Hamada Lab."
Key terms
- First principles (ab initio)
- An approach that calculates the states of electrons in a material using only the fundamental laws of quantum mechanics, in order to obtain its properties
- Molecular dynamics
- A method that calculates the forces acting on atoms and molecules and simulates their motion over time
- Sintering
- The aggregation of metal particles on a catalyst into larger particles
NewsLab news
Ikutaro Hamada was promoted to Professor, and the Morikawa-Hamada Lab was launched
Assistant Professor Harry Handoko Halim received a Poster Award at MRM 2025
Assistant Professor Harry Handoko Halim received the Presentation Encouragement Award (Young Researcher Category) from the Japan Society of Vacuum and Surface Science
A doctoral student received the Best Poster Presentation Award at PACCON 2025
ResearchResearch themes
The lab combines fundamental principles of physics, such as quantum mechanics and statistical mechanics, with machine learning to elucidate the mechanisms behind various properties of materials, and aims to theoretically design materials with more desirable properties. It develops first-principles electronic structure calculation programs and combines them with statistical mechanical methods such as molecular dynamics and Monte Carlo methods, and with machine learning methods such as neural networks, to investigate the behavior of materials at the level of electrons, atoms, and molecules.
*Illustrative imageConversion of Carbon Dioxide to Methanol and Fuel Cells
The lab studies the reactions of catalysts that hydrogenate carbon dioxide into methanol, and of electrode catalysts in fuel cells that use methanol as fuel. It proposes methods to achieve more efficient catalytic reactions.
*Illustrative imageOxidation Reactions on Diamond Surfaces
Because diamond is hard and chemically inert, it is difficult to machine. The lab clarifies the elementary processes of oxidation reactions on the surface, and pursues research aimed at machining diamond more efficiently and with higher precision.
*Illustrative imageStability of Pd Particles on Perovskite
As a result in 2024, the lab investigated the stable structures of palladium particles on a perovskite (strontium titanate) under catalytic operating conditions, using calculations combined with machine learning. The results show that as the oxidation of palladium progresses, its binding to the support becomes stronger, making sintering, in which particles aggregate, less likely.
MembersFaculty
The members of the Computational Physics Lab consist of faculty, emeritus professors, Visiting Professors, Visiting Associate Professors, and Visiting Researchers, secretaries, doctoral, master's, and undergraduate students, and research students.As of 2026
- ProfessorYoshitada Morikawa
- ProfessorIkutaro Hamada
- Project ProfessorVan An DINH
- Assistant ProfessorHarry Handoko HALIM
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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: “Xanthoconite crystal structure (Engel-Nowacki 1968) polyhedra model free axis” Ra'ike (Wikipedia) / CC0 (cropped)
- Conversion of Carbon Dioxide to Methanol and Fuel Cells: “Fuel cell NASA p48600ac” 作者不詳 / Public domain (cropped)
- Oxidation Reactions on Diamond Surfaces: “Diamond cuboctahedron” Ludvig14 / CC BY-SA 3.0 (cropped)
- Stability of Pd Particles on Perovskite: “Perovskite - Perovskite Hill, Magnet Cove, Hot Spring Co, Arkansas, USA” Kelly Nash / CC BY 3.0 (cropped)
- Related lab (有機電子材料化学領域): “LG gram Pro Z90SPG OLED DISPLAY RGB DOT MATRIX, OLED PANEL MADE BY SAMSUNG DISPLAY” Dinkun Chen / CC BY-SA 4.0 (cropped)
- Related lab (表面ナノ物性領域): “Scanning tunneling microscope-MHS 2237-IMG 3817-black” Rama / CC BY-SA 3.0 fr (cropped)
- Related lab (ナノ表面界面工学領域): “Scanning tunneling microscope-MHS 2237-IMG 3817-white” Rama / CC BY-SA 3.0 fr (cropped)
- Related lab (分子設計化学領域): “Schrenk tube” Iodomethane / CC BY-SA 4.0 (cropped)
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