赤間 知子

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赤間 知子
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t.akama atmark sci.hokudai.ac.jp

武次 徹也 グループ
主任研究者
教員
博士研究員
研究協力者
スタッフ

研究紹介

研究テーマ

大規模系のための電子状態ダイナミクスシミュレーション手法の開発、希土類錯体に関する理論的研究

研究概要

1. DC法を用いた大規模電子状態計算手法の開発
2. real-time（RT）TDHF/TDDFTによる電子ダイナミクスの解析と応用
3. 効率的な時間発展法の開発
4. 希土類錯体に関する理論的研究

代表的な研究成果

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

業績一覧

2023年

  • Time-Dependent Hartree-Fock-Bogoliubov Method for Molecular Systems: An Alternative Excited-State Methodology Including Static Electron Correlation
    M. Nishida, T. Akama, M. Kobayashi, T. Taketsugu, Chemical Physics Letters, 2023, 816, 140386
    DOI: 10.1016/j.cplett.2023.140386

2022年

  • Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of Tb-III Coordination Polymers Through Ancillary Ligand Modifications
    Y. Kitagawa, 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
  • Practical Electronic Ground-and Excited-State Calculation Method for Lanthanide Complexes Based on Frozen Core Potential Approximation to 4f Electrons
    M. Kobayashi, Y. Oba, T. Akama, T. Taketsugu, Journal of Mathematical Chemistry, 2022, ,
    DOI: 10.1007/s10910-022-01356-5