About the Research
Research Theme
Development of simulation method for electronic structure dynamics in large-scale systems, Theoretical study on rare-earth complexes
Research Outline
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.
DOI: 10.1021/acs.jpca.0c09337 - 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.
DOI: 10.1063/1.4921465 - 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.
DOI: 10.1063/1.3300127 - 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.
DOI: 10.1002/qua.22229 - Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
T. Akama, M. Kobayashi, H. Nakai. J. Comput. Chem., 2007, 28, 2003-2012.
DOI: 10.1002/jcc.20707
Publications
2023
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Time-Dependent Hartree-Fock-Bogoliubov Method for Molecular Systems: An Alternative Excited-State Methodology Including Static Electron Correlation
, T. Akama, M. Kobayashi, T. Taketsugu, Chemical Physics Letters, 2023, 816, 140386
DOI: 10.1016/j.cplett.2023.140386
2022
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Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb-III Coordination Polymers Through Ancillary Ligand Modifications
, R. Moriake, T. Akama, K. Saito, K. Aikawa, S. Shoji, K. Fushimi, M. Kobayashi, T. Taketsugu, Y. Hasegawa, ChemPlusChem, 2022, ,
DOI: 10.1002/cplu.202200151
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Practical Electronic Ground-and Excited-State Calculation Method for Lanthanide Complexes Based on Frozen Core Potential Approximation to 4f Electrons
, Y. Oba, T. Akama, T. Taketsugu, Journal of Mathematical Chemistry, 2022, ,
DOI: 10.1007/s10910-022-01356-5