Labs in University of Tsukuba, Graduate School of Science and Technology, Degree Programs in Systems and Information Engineering, Degree Program in Information Science and Technology, Mathematical Informatics and Engineering

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The lab uses large-scale first-principles calculations to explore the properties of nanomaterials.

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.

#Quantum chemistry #First-principles calculations #Large-scale DFT calculations