Computational Materials Science Laboratory (Yamashita Laboratory) is a new laboratory established in November 2019 at Nagaoka University of Technology, Department of Electrical, Electronics and Information Engineering, Electronic Devices and Photonics Engineering Group. We have been working on condensed matter physics and materials design using first-principles calculations and materials informatics. We have also developed a crystal structure prediction tool, CrySPY, which is available as open source software.
A method for computing the electronic structure of materials based on quantum mechanics. In our laboratory, we are working with program packages such as VASP and Quantum ESPRESSO.
A research field that applies informatics such as AI and machine learning to materials science. Discovery of new mechanisms related to physical properties and application to new material design are expected.
Method for predicting a stable crystal structure for a given chemical composition (number of atoms). We are developing highly efficient searching methods using machine learning, and we are also studying its application to new material design.