Research
- (1) Redox reactions / electrochemistry
- (1-A) Ab initio free energy calculation method for electron transfer
- (1-B) Ab initio free energy calculation method for bond breaking/formation coupled to electron transfer
- (1-C) Applications to energy, environmental and biochemical issues
- (1-D) Hydrogen bonding in aqueous solution
- (2) Excited states dynamics / photochemistry
- (2-A) Real time propagation TDDFT for photoexcitation induced electron-nucleus dynamics
- (2-B) Linear-response TDDFT for excitation in condensed systems
- (2-C) Coherent dynamics induced by high-intensity laser pulse
- (3) Hydrogen & defects in metals
- (3-A) Vacancy-hydrogen complex in metal
- (3-B) Microscopic mechanisms of hydrogen embrittlement based on defects
- (4) High-pressure physics
- (4-A) Pressure-induced structural transformation and electronic transition
Methods
- Car-Parrinello Molecular dynamics (CPMD) [Code:CPMD]
- Real-Time Propagation Time-Dependent Density Functional Theory (RTP-TDDFT) [Code:FPSEID]
- Conventional first-principles calculations [Code: PHASE, STATE, ABINIT]
- Conventional ab-initio calculations [Code: Gaussian03]