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Computational Materials Science Lab (Nakata)
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The lab uses large-scale first-principles calculations to explore the properties of nanomaterials.
AboutAbout the lab
Exploring the structure and electronic states of nanomaterials with large-scale first-principles calculations
The lab uses first-principles DFT calculations to study the structure and electronic states of materials.
To simulate materials at the nanoscale, which is close to real-world conditions, the lab develops highly efficient and accurate calculation methods based on CONQUEST, a large-scale DFT program developed by the First-Principles Quantum Properties Group at the National Institute for Materials Science (NIMS).
The large-scale calculation results are analyzed by combining them with statistical analysis and machine learning.
The lab aims to apply these methods to real nanoscale materials, such as metal nanoparticle catalysts.
Key terms
- First-principles DFT calculation
- A calculation that simulates the structure and electronic states of materials. It is used to analyze and predict the properties of various materials.
- Large-scale DFT calculation
- A first-principles DFT calculation applied to large nanoscale systems. It can handle systems of more than several thousand atoms.
- Metal nanoparticle catalyst
- A catalyst made of metal particles a few nanometers in size that speeds up chemical reactions.
ResearchResearch themes
The lab aims to apply first-principles DFT calculations to nanoscale materials under conditions close to real environments. To this end, it develops new methods for large-scale DFT calculations and uses them to analyze real nanoscale materials.
*Illustrative imageDeveloping methods that enable large-scale calculations
The lab has introduced a new method for contracting basis functions (the multi-site method), which has lowered the cost and improved the accuracy of first-principles calculations. With this method, large-scale calculations involving more than several thousand atoms are possible for metals, semiconductors, and insulators alike.
*Illustrative imageAnalyzing the structure and electronic states of metal nanoparticle catalysts
The lab analyzes in detail the structure, electronic states, and reactivity of metal nanoparticle catalysts a few nanometers in size, as they are actually used. By combining the results of large-scale calculations with statistical analysis and machine learning, it efficiently searches for characteristic sites.
MembersFaculty
- Senior Chief ResearcherAyako Nakata
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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 nanorim armchair povray” Arnero / Public domain (cropped)
- Developing methods that enable large-scale calculations: “Naphthalene-3D-molecular-model-engraved-render-CAS-91-20-3” MolGod Scientific / CC BY-SA 4.0 (cropped)
- Analyzing the structure and electronic states of metal nanoparticle catalysts: “Gold nanoparticles as indicators” Valeg96 / CC BY-SA 4.0 (cropped)
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