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Ozaki Lab
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The lab uses first-principles calculations to predict the properties of materials before experiments are done, with the aim of designing new materials.
AboutAbout the lab
Materials design from first principles
The Ozaki Lab studies materials science from a theoretical standpoint, with the goal of "materials design from first principles."
Materials are made of electrons and atomic nuclei, and the equations that govern their behavior are already known.
Solving these equations on a computer should make it possible to predict a material's properties before experiments, but solving them exactly is not easy.
The lab therefore develops new computational methods and programs based on density functional theory, which offers a good balance between computational cost and accuracy.
Key terms
- First principles
- An approach that calculates the properties of materials from the fundamental laws of quantum mechanics alone, without relying on values obtained from experiments.
- Density functional theory
- A theory that efficiently calculates the electronic state of a material by using the electron density rather than treating each electron individually.
- Inverse problem
- A problem that, instead of finding effects from causes, starts from a desired result and searches for the causes or conditions that produce it.
NewsLab news
Research results published in Phys. Chem. Chem. Phys.
Research results published in J. Chem. Phys.
Research results published in ACS Catalysis
Research results published in Nano Letters
Research results published in J. Phys. Soc. Jpn.
ResearchResearch themes
From the standpoint of first-principles calculations, the lab aims to understand and predict the true nature of complex materials as they are. By integrating physics, chemistry, mathematics, information science, and computer science, it seeks to open up the frontier of computational materials science.
*Illustrative imageFirst-principles calculations of large systems
The lab develops efficient computational methods that extend first-principles electronic structure calculations based on density functional theory to large systems consisting of thousands of atoms. The new methods are incorporated into the program package OpenMX, which is released to the public.
*Illustrative imageDesigning materials with desired properties
The lab's ultimate goal is not only to predict the properties of materials but also to design materials that have desired properties. To solve this inverse problem, the lab is also working to combine methods developed in information science with computational materials science.
MembersFaculty
The Ozaki Lab consists of faculty members, project researchers, master's students, research students, secretaries, and technical assistants.As of 2026
- ProfessorTaisuke OzakiPublications ↗
- Assistant ProfessorMasahiro Fukuda
VoicesStudent voices
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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.
- Top image: “Potassium-graphite-xtal-3D-sticks-A” Ben Mills / Public domain (cropped)
- First-principles calculations of large systems: “Sodium-metasilicate-chain-from-xtal-3D-balls” Ben Mills / Public domain (cropped)
- Designing materials with desired properties: “Dolerophanite crystal structure (Effenberger 1985) along a-axis” Ra'ike (Wikipedia) / CC0 (cropped)
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