Main concerns in our groups are atomic scale simulations to obtain guiding principles for materials design of novel electric and energy devices. For this purpose, we have been examining nanoscale electronic, ionic, and thermal transport properties, and related properties and phenomena. We have also been using materials informatics approaches to investigate these issues. Current research topics are as follows:
a) Simulations of electrical properties (such as conductance, susceptance, and capacitance) of nanostructure/electrode
hybrid systems to explore the possibility of novel devices such as atomic switch and single molecular device.
b) Simulations of ionic transport and chemical reactions in sold oxide fuel cells.
c) Simulations of electrical and thermal transport in carbon nanomaterials.
d) Development of computational methods, including informatics approaches, and codes for the above simulations.

1. S. Kasamatsu, S. Watanabe, C.S. Hwang, and S. Han: “Emergence of Negative Capacitance in Multidomain Ferroelectric–Paraelectric Nanocapacitors at Finite Bias”, Adv. Mater., 28 (2016) 335-340.
2. W. Li, Y. Ando, E. Minamitani, and S. Watanabe “Study of Li atom diffusion in amorphous Li3PO4 with neural network potential”, J. Chem. Phys., 147 (2017) 214106.
3. K. Shimizu, R. Otsuka, M. Hara, E. Minamitani, and S. Watanabe “Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li3PO4”, Sci. Technol. Adv. Mater.: Methods, 3 (2023) 2253135.