研究概要

主要論文

• 1. W. Dawson, E. Kawashima, L. E. Ratcliff, M. Kamiya, L. Genovese, T. Nakajima.:
  "Complexity reduction in density functional theory: Locality in space and energy."
  J. Chem. Phys. 158, 164114 (2023).
• 2. N. Inoue, T. Nakajima.:
  "Douglas-Kroll and infinite order two-component transformations of Dirac-Fock operator"
  J. Chem. Phys. 158, 044103 (2023).
• 3. T. Nakajima, K. Hirao, B. Chan.:
  "Higher-order transition state approximation"
  J. Chem. Phys. 156, 114112 (2022).
• 4. T. Yonehara, N. Minezawa, T. Nakajima.:
  "Excited-state dynamics in NTChem"
  in Molecular Spectroscopy: A Quantum Chemistry Approach, edited by Y. Ozaki, M. J. Wojcik, J. Popp (Willey), 43–78 (2019).
• 5. W. Dawson, T. Nakajima.:
  "Massively parallel sparse matrix function calculations with NTPoly"
  Comput. Phys. Commun. 225, 154-165 (2018).
• 6. M. Kamiya, T. Nakajima.:
  "Relativistic time-dependent density-functional theory for molecular properties"
  in Frontiers of Quantum Chemistry, edited by M. Wojcik, H. Nakatsuji, B. Kirtman, Y. Ozaki (Springer), 223-247 (2018).
• 7. T. Nakajima, K. Sawada.:
  "Discovery of Pb-free perovskite solar cells via high-throughput simulation on the K computer"
  J. Phys. Chem. Lett. 8, 4826-4831 (2017).
• 8. R. Maitra, T. Nakajima.:
  "Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing"
  J. Chem. Phys. 147, 204108 (2017).
• 9. T. Shimazaki, K. Kitaura, D. Fedorov, T. Nakajima.:
  "Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations"
  J. Chem. Phys. 146, 084109 (2017).
• 10. T. Nakajima, M. Katouda, M. Kamiya, Y. Nakatsuka.:
  "NTChem: A high-performance software package for quantum molecular simulation"
  Int. J. Quantum Chem. 115, 349-359 (2015).

研究成果（プレスリリース）

• 

  2024年9月17日
  水溶液中の金属錯体の電子状態と配位構造を解明する新手法を開発

• 

  2021年10月19日
  有機無機ペロブスカイトの光誘起構造変化を観測

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採用情報

募集職種	応募締切
研究員または特別研究員募集（R-CCS2115）	ポストが決まり次第

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