Yoshimi Team
Research Subjects
- Software development for computational materials science
- Construction and analysis of effective models of molecular materials based on the first-principles calculations
- The exploration of new materials and function prediction using machine learning
From the 2015 fiscal year, the supercomputer center has started the project for the advancement of software usability in materials science to enhance the usability of the supercomputer system of ISSP. We develop and enhance the usability of programs adopted in this project, release them as open-source software, and support dissemination activities such as supporting hands-on lectures. In addition to these activities, using the developed software packages, we theoretically study research subjects such as the derivation and analysis of experimental data and the estimation of effective model parameters using Bayesian optimization and Monte Carlo methods. We also focus on information processing and have been trying to apply this technique to materials science such as analyzing data obtained by the quantum Monte Carlo method by the sparse modeling method and searching new materials using machine learning methods.
