Research

Research Interest

My current research is theoretical studies and first-principles prediction of new materials.

Computational materials science (electronic state calculations of nanocarbon materials and transition metal oxides)
First-principles calculations (density functional theory)
Semi-empirical method (tight-binding approximation)
Classical molecular dynamics simulations using empirical force field
Materials Informatics
Combinatorial optimization (such as genetic algorithm)
Multivariate analysis (such as partial least-square regression)
Neural-network interatomic potentials

February 2015 - March 2015: Collaborative research on phonon thermal transport calculations of one-dimensional nanocarbon materials (Host: Dr. Keivan Esfarjani in Rutgers University, United States)
February 2014 - March 2014: Collaborative research on thermoelectric property calculations of one-dimensional nanocarbon materials (Host: Dr. Keivan Esfarjani in Rutgers University, United States)
June 2011 - August 2011: Collaborative research on electrical and thermal conductivity simulations of one-dimensional nanocarbon materials (Host: Dr. Keivan Esfarjani in Massachusetts Institute of Technology, United States) [as PED long-term internship of YNU]

November 2013 - March 2014: First-principles investigation on thermoelectric properties of transition metal semiconductors (Host: Central Research Laboratory (Hatoyama site) at Hitachi, Ltd.) [as Hitachi's internship]
April 2011 - March 2013: Collaborative research on cathode materials for Li-ion batteries (Collaborator: Nissan Research Center at Nissan Motor Co., Ltd.)
October 2010 - February 2011: First-principles investigation on additives for Li-ion batteries (Host: Nissan Research Center at Nissan Motor Co., Ltd.) [as PED long-term internship of YNU]