{"id":135,"date":"2026-03-30T12:19:01","date_gmt":"2026-03-30T03:19:01","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/nakai\/?page_id=135"},"modified":"2026-03-30T13:58:55","modified_gmt":"2026-03-30T04:58:55","slug":"conference_paper","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/nakai\/en\/conference_paper\/","title":{"rendered":"Conference Paper\/Proceeding"},"content":{"rendered":"
Conference Paper\/Proceeding<\/div>\n
    \n
  1. “Implementation of picture change corrected density functional theory based on infinite-order two-component method to GAMESS program”<\/a>
    \nC. Takashima, J. Seino, H. Nakai, J. Comput. Chem. Jpn.,<\/i> 19<\/b>, 128-130 (2020).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2020\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
  2. “The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field”<\/a>
    \nK. Murakami, Y. Tanaka, R. Sakai, K. Toko, K. Ito, A. Ishikawa, T. Higo, T. Yabe, S. Ogo, M. Ikeda, H. Tsuneki, H. Nakai, Y. Sekine, Catal. Today,<\/i> 351<\/b>, 119-124 (2020). (SI: Sydney Catal Symposium 18)<\/b><\/li>\n
  3. “Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program”<\/a>
    \nY. Nakajima, J. Seino, M. W. Schmidt, H. Nakai, J. Comput. Chem. Jpn.<\/i>, 15<\/b>, 68-70 (2016). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2016\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
  4. “Efficient two-component relativistic method for large systems”<\/a>
    \nH. Nakai, AIP Conference Proceedings, \u2018Computational Chemistry (CC) symposium in 11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)\u2019<\/i>, (Metropolitan Hotel, Athens, Greece, March 20-23, 2015), 1702<\/b>, 090030 (4 pages) (2015).<\/li>\n
  5. “Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface”<\/a>
    \nM. Kunimoto, K. Endo, H. Nakai, and T. Homma, Electrochim. Acta<\/i>, 100<\/b>, 311 (2013). (the Special Issued of Electrochimica Acta for the ISE Post Conference on Renewable Energy and Materials Tailoring)<\/b><\/li>\n
  6. “Divide-and-conquer based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor”<\/a>
    \nP. Saparpakorn, M. Kobayashi, S. Hannongbua, and H. Nakai, Int. J. Quant. Chem.<\/i>, 113<\/b>, 510 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  7. “Self-consistent field treatment and analytical energy gradient of local response dispersion method”<\/a>
    \nY. Ikabata, T. Sato, and H. Nakai, Int. J. Quant. Chem.<\/i>, 113<\/b>, 257 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  8. “Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection”<\/a>
    \nT. Yoshikawa, M. Kobayashi, and H. Nakai, Int. J. Quant. Chem.<\/i>, 113<\/b>, 218 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  9. “Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter”<\/a>
    \nY. Imamura, R. Kobayashi, and H. Nakai, Int. J. Quant. Chem.<\/i>, 113<\/b>, 245 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  10. “Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method”<\/a>
    \nM. Tarumi, M. Kobayashi, and H. Nakai, Int. J. Quant. Chem.<\/i>, 113<\/b>, 239 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  11. \u201cSpecial Issue: Seventh Congress of the International Society for Theoretical Chemical Physics\u201d<\/a>
    \nH. Nakai, K. Yoshizawa, K. Ando, T. Nakajima, E.J. Brandas, Int. J. Quant. Chem. (Preface),<\/i>, 113<\/b>, 171-172 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)<\/b><\/li>\n
  12. \u201cDevelopment of divide-and-conquer quantum chemical code for biomolecules and nano materials\u201d
    \nM. Kobayashi, P. Saparpakorn, H. Nakai, Proceedings of \u201831st Annual Conference of Japan Society for Simulation Technology (JSST 2012)\u2019,<\/i> (Kobe, Japan, Septembert 27-28, 2012), 330-333 (2012).<\/li>\n
  13. \u201cConstruction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory\u201d<\/a>
    \nY. Imamura, R. Kobayashi, H. Nakai, Procedia Computer Science, \u2018International Conference on Computational Science (ICCS 2011)\u2019,<\/i> (Singapore, June 1-3, 2011), 4<\/b>, 1151-1156 (2011).<\/li>\n
  14. \u201cLinear-scaling electronic-structure computation program based on divide-and-conquer method\u201d<\/a>
    \nH. Nakai, M. Kobayashi, Procedia Computer Science, \u2018International Conference on Computational Science (ICCS 2011)\u2019,<\/i> (Singapore, June 1-3, 2011), 4<\/b>, 1145-1150 (2011).<\/li>\n
  15. \u201cAtomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2<\/sub>\u201d<\/a>
    \nH. Hirate, M. Morinaga, H. Yukawa, H. Nakai, J. Alloys Compd., Proceedings of the 12th International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2010),<\/i> 509S<\/b>, S612-S615 (2011).<\/li>\n
  16. \u201cCollision reactions between CN and C2<\/sub>H2<\/sub>: Short-time Fourier transform analysis of AIMD simulation\u201d<\/a>
    \nM. Tamaoki, D. Sakura, Y. Yamauchi, H. Nakai, AIP Conference Proceedings, \u2018ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations<\/i>, (Honolulu, Hawaii, USA, December 18-20, 2006), 855<\/b>, 315-321.<\/li>\n<\/ol>\n
    Conference Paper\/Proceeding in Japanese<\/div>\n
      \n
    1. \u201cGivens\u56de\u8ee2\u3068\u8aa4\u5dee\u9006\u4f1d\u64ad\u6cd5\u3092\u7d44\u307f\u5408\u308f\u305b\u305f\u81ea\u5df1\u7121\u649e\u7740\u5834\u8a08\u7b97\u306e\u9ad8\u52b9\u7387\u53ce\u675f\u6cd5\u306e\u958b\u767a\u201d (Development of a Highly Efficient Convergence Method for Self-Consistent Field Calculations combining Givens Rotation and Error Back-Propagation Algorithms)<\/a>
      \n\u5927\u5cf6 \u73b2\u751f, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 24<\/strong>(3), 36-38 (2025).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2024\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    2. \u201cWulff\u306e\u5b9a\u7406\u3068\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3092\u7528\u3044\u305f\u91d1\u5c5e\u30af\u30e9\u30b9\u30bf\u30fc\u306e\u69cb\u9020\u4e88\u6e2c\u201d (Structure prediction of metal nanoparticles using Wulff theorem and first principles calculation)<\/a>
      \n\u5927\u897f \u672a\u512a, \u5927\u91ce \u5f70\u592a, \u4e2d\u7530 \u5f69\u5b50, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 23 <\/b>(3).59-61 (2024).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2024\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    3. \u201c\u52d5\u7684\u5206\u6975\u7387\u3092\u7528\u3044\u305f\u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u306b\u304a\u3051\u308b\u52b1\u8d77\u914d\u7f6e\u89e3\u6790\u201d (Excitation configuration analysis for excited-state calculation method using dynamical polarizability)<\/a>
      \n\u897f\u6751 \u9f8d\u661f, \u5409\u5ddd \u6b66\u53f8, \u5742\u7530 \u5065, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 23 <\/strong>(3), 62-64 (2024).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2024\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    4. \u201cOxaza[7]dehydrohelicene\u8a98\u5c0e\u4f53\u306b\u304a\u3051\u308b\u5186\u504f\u5149\u4e8c\u8272\u6027\u3068\u5186\u504f\u5149\u767a\u5149\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u7814\u7a76\u201d (Theoretical study on the relationship between circular dichroism and circularly polarized luminescence in oxaza[7]dehydrohelicene derivatives)<\/a>
      \n\u85e4\u539f \u6b63\u4e5f, \u85e4\u6ce2 \u7f8e\u8d77\u767b, Mohamed S. H. Salemd, \u6edd\u6fa4 \u5fcd, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 23<\/b> (1), 37-39 (2024).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2023\u79cb\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    5. \u201c\u9077\u79fb\u91d1\u5c5e\u89e6\u5a92\u3092\u7528\u3044\u305f8-\u30e1\u30c1\u30eb\u30ad\u30ce\u30ea\u30f3\u306e\u9078\u629e\u7684C\u2013H\u6d3b\u6027\u5316\u306e\u7406\u8ad6\u7684\u7814\u7a76\u201d (Theoretical Research of Selective C\u2013H Activation of 8 methylquinoline with Transition Metal Catalyst)<\/a>
      \n\u661f\u91ce \u79c0\u675c, \u9ad9\u5cf6 \u5343\u6ce2, \u5800\u5c3e \u512a\u6597, \u67f4\u7530 \u9ad8\u7bc4, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 23<\/b> (1), 30-32 (2024).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2023\u79cb\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    6. “\u30b9\u30d4\u30f3\u53cd\u8ee2\u51cd\u7d50\u8ecc\u9053\u89e3\u6790\u3092\u7528\u3044\u305f\u5186\u9310\u4ea4\u5dee\u69cb\u9020\u306e\u652f\u914d\u56e0\u5b50\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u7814\u7a76\u201d (Theoretical Study on Controlling Factors of Conical Intersections Using Spin-Flip Frozen Orbital Analysis)<\/a>
      \n\u4e94\u5341\u5e61 \u5eb7\u5f18\uff0c\u5409\u5ddd \u6b66\u53f8\uff0c\u4e2d\u4e95 \u6d69\u5df3\uff0c\u5c0f\u5ddd \u8ce2\u592a\u90ce\uff0c\u5742\u7530 \u5065, J. Comput. Chem. Jpn.,<\/i> 22<\/b> (2), 41-49 (2023).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2023\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    7. “\u5149\u6d3b\u6027\u30a4\u30a8\u30ed\u30fc\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u5149\u53cd\u5fdc\u30b5\u30a4\u30af\u30eb\u306b\u304a\u3051\u308btrans-cis\u5149\u7570\u6027\u5316\u904e\u7a0b\u306e\u91cf\u5b50\u7684\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u89e3\u6790\u201d (Quantum molecular dynamics simulation for trans-cis photoisomerization process in photocycle of photoactive yellow protein)<\/a>
      \n\u77f3\u7530 \u8ce2\u4eae, \u897f\u6751 \u597d\u53f2, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 22<\/b>(2), 9-11 (2023).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2023\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    8. “\u5316\u5b66\u5b9f\u9a13\u753b\u50cf\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u4f5c\u6210\u3068\u7269\u4f53\u691c\u51fa\u306e\u6570\u5024\u691c\u8a3c\u201d (Construction of Image Datasets for Chemical Experiments and Numerical Assessment of Object Detection Methods)<\/a>
      \n\u4f50\u3005\u6728\u826f\u8f14, \u85e4\u6ce2\u7f8e\u8d77\u767b, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 21<\/b>(2), 58-60 (2022).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2022\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    9. “COVID-19\u306e\u7d4c\u53e3\u6cbb\u7642\u85ac\u958b\u767a\u306b\u5411\u3051\u305f\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u578bin silico\u5275\u85ac\u201d (Hybrid in silico drug discovery study toward the development of oral antivirals for COVID-19)<\/a>
      \n\u5c0f\u6e05\u6c34 \u521d\u82b1\uff0c\u5c0f\u91ce \u7d14\u4e00\uff0c\u798f\u897f \u5feb\u6587, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 21<\/b>(2), 48-51 (2022).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2022\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    10. “\u52d5\u7684\u5206\u6975\u7387\u306b\u3088\u308b\u52b1\u8d77\u72b6\u614b\u8a08\u7b97\u3078\u5411\u3051\u305f\u91cf\u5b50\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0qUCC-LR\u958b\u767a\u201d (Development of quantum algorithm qUCC-LR for excited-state calculation using dynamic polarizability)<\/a>
      \n\u9ad8\u68a8 \u502b\u54c9, \u5409\u5ddd \u6b66\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i> 20<\/b>(4), 140-145 (2021).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2021\u79cb\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    11. “\u30ab\u30c1\u30aa\u30f3\u6027\u30a4\u30ea\u30b8\u30a6\u30e0\u89e6\u5a92\u3092\u7528\u3044\u305f\u5747\u4e00\u7cfb\u89e6\u5a92\u53cd\u5fdc\u306b\u304a\u3051\u308b\u76f8\u5bfe\u8ad6\u52b9\u679c\u201d (Relativistic Effect on Homogeneous Catalytic Reaction by Cationic Iridium Catalysts)<\/a>
      \n\u9ad9\u5cf6 \u5343\u6ce2, \u4e94\u5341\u5e61 \u5eb7\u5f18, \u6817\u7530 \u4e45\u6a39, \u9ad8\u91ce \u79c0\u660e, \u67f4\u7530 \u9ad8\u7bc4, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn,<\/i> 18<\/b>, 136-138 (2019).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2019\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    12. “\u30da\u30ed\u30d6\u30b9\u30ab\u30a4\u30c8\u592a\u967d\u96fb\u6c60\u6750\u6599\u306b\u304a\u3051\u308b\u30dd\u30fc\u30e9\u30ed\u30f3\u5f62\u6210\u306e\u91cf\u5b50\u7684\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u201d (Quantum mechanical molecular dynamics simulations of polaron formation in a perovskite solar cell material)<\/a>
      \n\u6d66\u8c37 \u6d69\u8f1d\u3001\u5468 \u5efa\u658c, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn,<\/i> 18<\/b>, 142-144 (2019).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2019\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    13. “\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9\u624b\u6cd5\u3092\u6d3b\u7528\u3057\u305f\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u5bc6\u5ea6\u89e3\u6790\u306e\u958b\u767a\u201d (Development of bond energy density analysis with informatics technique)<\/a>
      \n\u4e2d\u6751 \u6d77\u91cc, \u6e05\u91ce \u6df3\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn,<\/i> 18<\/b>, 152-155 (2019). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2019\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    14. “\u76f8\u5bfe\u8ad6\u7684\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0RAQET\u306e\u516c\u958b\u201d (Release of Relativistic Quantum Chemical Calculation Program RAQET)<\/a>
      \n\u4e94\u5341\u5e61 \u5eb7\u5f18, \u5409\u5ddd \u6b66\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.<\/i>, 18<\/b>, A6-A11 (2019). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2019\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    15. “\u89e6\u5a92\u62c5\u4f53\u306e\u683c\u5b50\u9178\u7d20\u304c\u95a2\u308f\u308bNO-CO\u53cd\u5fdc\u306e\u7406\u8ad6\u7684\u89e3\u6790\u201d (Theoretical analysis of NO-CO reaction involving lattice oxygen)<\/a>
      \n\u85e4\u4ee3 \u5929\u4f51, \u5927\u8d8a \u660c\u6a39, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn<\/i>, 18<\/b>, 139-141 (2019).(\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2019\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    16. “\u5206\u5272\u7d71\u6cbb\u578b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u5f37\u675f\u7e1b\u5206\u5b50\u52d5\u529b\u5b66(DC-DFTB-MD)\u6cd5\u306b\u3088\u308b\u8868\u9762\u53cd\u5fdc\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\uff1aPt(111)\u8868\u9762\u4e0a\u306e\u30d7\u30ed\u30c8\u30f3\u62e1\u6563\u201d (Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method: Case for Proton Diffusion on Pt(111))<\/a>
      \n\u4e2d\u4e95\u6d69\u5df3, \u897f\u6751\u597d\u53f2, Aditya Wibawa Sakti, Tanabat Mudchimo, \u5468 \u5efa\u658c, \u8868\u9762\u3068\u771f\u7a7a,<\/i>, 62<\/b>, 486-491 (2019). (2018\u5e74\u65e5\u672c\u8868\u9762\u771f\u7a7a\u5b66\u4f1a\u5b66\u8853\u8b1b\u6f14\u4f1a\u7279\u96c6\u53f7III)<\/b><\/li>\n
    17. “\u5206\u5272\u7d71\u6cbb\u6cd5\u306b\u57fa\u3065\u304f\u6709\u9650\u6e29\u5ea6\u578b\u5358\u53c2\u7167\u9759\u7684\u76f8\u95a2\u624b\u6cd5\u201d (Development of the divide-and-conquer based single reference theory for static correlation systems with finite temperature scheme)<\/a>
      \n\u571f\u4e95 \u4fca\u8f1d, \u5409\u5ddd \u6b66\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn<\/i>, 17<\/b>, 212-214 (2018). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2018\u79cb\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    18. “DCDFTBMD\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u516c\u958b\u201d (Release of DCDFTBMD program)<\/a>
      \n\u897f\u6751 \u597d\u53f2, \u5409\u5ddd \u6b66\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.<\/i>, 17<\/b>, A21-A27 (2018). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2018\u79cb\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    19. “\u5149\u53d7\u5bb9\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u6a5f\u69cb\u89e3\u660e\u306b\u5411\u3051\u305f\u5206\u5272\u7d71\u6cbb\u578b\u6642\u9593\u4f9d\u5b58\u5bc6\u5ea6\u6c4e\u95a2\u6570\u5f37\u675f\u7e1b\u6cd5\u306e\u958b\u767a\u201d (Development of the divide-and-conquer time-dependent density functional tight-binding method for photoreceptor protein)<\/a>
      \n\u6cb3\u672c \u5948\u3005, \u5409\u5ddd \u6b66\u53f8, \u5c0f\u91ce \u7d14\u4e00,\u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn<\/i>, 17<\/b>, 127-129 (2018). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2018\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    20. “\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u4ea4\u5dee\u69cb\u9020\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u7814\u7a76\u201d (Theoretical study on the intersection structures between potential energy surfaces)<\/a>
      \n\u7a32\u68ee \u771f\u7531, \u4e94\u5341\u5e61 \u5eb7\u5f18, \u738b \u797a,\u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn<\/i>, 17<\/b>, 124-126 (2018). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2018\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    21. “\u30b8\u30d6\u30c1\u30eb\u30d2\u30c9\u30ed\u30ad\u30b7\u30c8\u30eb\u30a8\u30f3\u306b\u304a\u3051\u308b\u9060\u8d64\u5916\u5438\u53ce \uff5e\u6e2c\u5b9a\u3068\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u3088\u308b\u30b9\u30da\u30af\u30c8\u30eb\u540c\u5b9a\uff5e\u201d
      \n\u9060\u85e4\u6ec9\u58eb\uff0c\u9999\u897f\u62d3\u54c9\uff0c\u5409\u5ddd\u6b66\u53f8\uff0c\u4e2d\u4e95\u6d69\u5df3\uff0c\u5927\u6728\u7fa9\u8def, \u96fb\u6c17\u5b66\u4f1a\u8a98\u96fb\u30fb\u7d76\u7e01\u6750\u6599\u7814\u7a76\u4f1a\u8cc7\u6599<\/i>, DEI-17-100<\/b>, 23-28 (2017).<\/li>\n
    22. “\u8abf\u548c\u6eb6\u5a92\u548c\u30e2\u30c7\u30eb(HSM)\u3092\u7528\u3044\u305f\u51dd\u7e2e\u7cfb\u306e\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u8a08\u7b97\u201d (Harmonic solvation model (HSM) for evaluation of condensed-phase free energy)<\/a>
      \n\u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn.,<\/i>, 16<\/b>, 83-88 (2017). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2017\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    23. \u201c\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u60c5\u5831\u3092\u8a18\u8ff0\u5b50\u3068\u3057\u305f\u6a5f\u68b0\u5b66\u7fd2\u306b\u57fa\u3065\u304f\u53cd\u5fdc\u4e88\u6e2c\u624b\u6cd5\u306e\u958b\u767a\u201d (Development of reaction prediction scheme based on machine learning with quantum chemical descriptors)<\/a>
      \n\u85e4\u6ce2 \u7f8e\u8d77\u767b, \u6e05\u91ce \u6df3\u53f8, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn,<\/i>, 15<\/b>, 63-65 (2016). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2016\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/b><\/li>\n
    24. \u201c\u5206\u5272\u7d71\u6cbb\u578b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u5f37\u675f\u7e1b\u5206\u5b50\u52d5\u529b\u5b66 (DC-DFTB-MD) \u6cd5\u306e\u6700\u8fd1\u306e\u5c55\u958b\u201d (Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations (DC-DFTB-MD))
      \n\u897f\u6751 \u597d\u53f2, \u6d77\u5bf3 \u4e08\u5f70, \u4e2d\u4e95 \u6d69\u5df3, J. Comput. Chem. Jpn,<\/i> 14<\/b>, 43-46 (2015). (\u65e5\u672c\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u5316\u5b66\u4f1a2015\u6625\u5b63\u5e74\u4f1a\u7cbe\u9078\u8ad6\u6587\u7279\u96c6\u53f7)<\/a><\/li>\n
    25. \u201cDevelopment of linear scaling techniques based on divide-and-conquer method\u201d (\u5206\u5272\u7d71\u6cbb\u6cd5\u306b\u57fa\u3065\u304f\u7dda\u5f62\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u6cd5\u306e\u958b\u767a)
      \nH. Nakai, T. Akama, M. Kobayashi, Bull. Soc. Discrete Variational X\u03b1,,<\/i> 21<\/b>, 47-54 (2008).<\/li>\n
    26. \u201cEnergy Density Analysis of Kohn-Sham DFT Method and Its Applications\u201d (Kohn-Sham DFT\u6cd5\u306b\u5bfe\u3059\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u5bc6\u5ea6\u89e3\u6790)
      \nT. Baba, Y. Yamauchi, Y. Kikuchi, Y. Kurabayashi, H. Nakai, Bull. Soc. Discrete Variational X\u03b1,,<\/i> 18<\/b>, 7-19 (2005).<\/li>\n
    27. \u201c\u8868\u9762\u5149\u5316\u5b66\u53cd\u5fdc\u306e\u7406\u8ad6\u5c55\u958b\u201d
      \n\u4e2d\u8fbb\u535a, \u4e2d\u4e95\u6d69\u5df3, \u6709\u6a5f\u5408\u6210\u5316\u5b66\u7814\u7a76\u6240\u8b1b\u6f14\u96c6, \u7b2c\uff18\u96c6, pp.92-100 (1994).<\/li>\n
    28. \u201c\u89e6\u5a92\u4f5c\u7528\u306e\u91cf\u5b50\u5316\u5b66\u201d
      \n\u4e2d\u8fbb\u535a, \u6ce2\u7530\u96c5\u5f66, \u4e2d\u4e95\u6d69\u5df3, \u6709\u6a5f\u5408\u6210\u5316\u5b66\u7814\u7a76\u6240\u8b1b\u6f14\u96c6, \u7b2c\uff15\u96c6, pp.59-72 (1991).<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

      Conference Paper\/Proceeding “Implementation of picture change corrected density functional theory based […]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"en_US","_original_post":"http:\/\/www.chem.waseda.ac.jp\/nakai\/?page_id=133","footnotes":""},"class_list":["post-135","page","type-page","status-publish","hentry","en-US","post"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/pages\/135","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/comments?post=135"}],"version-history":[{"count":2,"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/pages\/135\/revisions"}],"predecessor-version":[{"id":449,"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/pages\/135\/revisions\/449"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/nakai\/wp-json\/wp\/v2\/media?parent=135"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}