About the Research
Development of simulation method for electronic structure dynamics in large-scale systems, Theoretical study on rare-earth complexes
1. Development of a large-scale electronic structure calculation method using the divide-and-conquer (DC) method
2. Analysis and application of electron dynamics with real-time (RT) TDHF/TDDFT
3. Development of an efficient time evolution metho
4. Theoretical study on rare-earth complexes
Representative Research Achievements
- Coordination geometrical effect on LMCT-depended energy transfer processes of luminescent Eu(III) complexes
P. P. F. da Rosa, S. Miyazaki, H. Sakamoto, Y. Kitagawa, K. Miyata, T. Seki, T. Akama, M. Kobayashi, K. Fushimi, H. Ito, K. Onda, T. Taketsugu, Y. Hasegawa. J. Phys. Chem. A, 2021, 125, 209-217.
- Development of efficient time evolution method based on three-term recurrence relation
T. Akama, O. Kobayashi, S. Nanbu. J. Chem. Phys., 2015, 142, 204104 1-6.
- Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions
T. Akama, H. Nakai. J. Chem. Phys., 2010, 132, 054104 1-11.
- Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited: Assessment and Improvement of Self-Consistent Field Convergence
T. Akama, M. Kobayashi, H. Nakai. Int. J. Quant. Chem., 2009, 109, 2706-2713.
- Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
T. Akama, M. Kobayashi, H. Nakai. J. Comput. Chem., 2007, 28, 2003-2012.