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）

• 

  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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