藤井幹也

研究興味

マテリアルズ・インフォマティクス，理論化学・計算化学，エネルギー変換材料，有機半導体，有機薄膜太陽電池，光触媒，リチウム/ナトリウムイオン電池，電子励起状態ダイナミクス，反応動力学

経歴

1998/3,               私立芝高等学校卒

2003/3,               東京大学教養学部基礎科学科数理科学分科卒

2005/3,               東京大学大学院総合文化研究科広域科学相関基礎科学系修士課程修了

2008/3,                                                    同 　　　　　     博士課程修了

2008/4-2009/3,                                      同                                特任研究員

2009/4-2010/3,    サイボウズ株式会社，ソフトウェア・エンジニア

2010/4-2017/8,    東京大学大学院工学系研究科化学システム工学専攻，助教

2011/9-2011/12,  独国，ロストック市，ロストック大学オリバークーン教授研究室，訪問研究員

2017/9-2021/3，パナソニック株式会社主任研究員(2019/4より課長代理，2020/4より課長)

2020/10-2021/3, 電気通信大学大学院情報理工学研究科，非常勤講師

2021/4-現在，     奈良先端科学技術大学院大学先端科学技術研究科物質創成科学領域，教授

2024/4-現在，     奈良先端科学技術大学院大学データ駆動型サイエンス創造センター，教授

2024/4-2025/3，奈良先端科学技術大学院大学学長補佐（学生募集担当）

学会・研究会

日本分子科学会

理論化学会

データ駆動型材料科学研究会

委員等

理論化学会幹事(2019/6-2023/9)

理論化学会学会誌「フロンティア」編集委員(2023/10-202*/9)

計算物質科学協議会運営委員(2020/10-2022/3)

研究データ利活用協議会 (RDUF) 企画委員会委員(2022/4-2024/3)

文部科学省 科学技術・学術政策研究所 専門調査員(2022/5-2023/3)

近畿化学協会・コンピュータ化学部会幹事(2023/4-)

文部科学省 科学技術・学術審議会専門委員(第13期ナノテクノロジー・材料科学技術)(2025/5-2027/2)

出版物 (MF; 研究室立ち上げ前)

• 1. Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, and Yuya O. Nakagawa, "Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials", Phys. Rev. Research 3, 043121-1 - 043121-17 (2021) http://doi.org/10.1103/PhysRevResearch.3.043121

  2. Yoshihide Sawada, Koji Morikawa and Mikiya Fujii*, "Conditional Generative Adversarial Networks for Inorganic Chemical Compositions", Chem. Lett. 50, 623–626 (2021) https://doi.org/10.1246/cl.200673

  3. Yen-Ju Wu, Takehiro Tanaka, Tomoyuki Komori, Mikiya Fujii*, Hiroshi Mizuno, Satoshi Itoh, Tadanobu Takada, Erina Fujita, and Yibin Xu*, "Essential structural and experimental descriptors for bulk and grain boundary conductivities of Li solid electrolytes", Science and Technology of Advanced Materials, 21, 712–725 (2020) https://doi.org/10.1080/14686996.2020.1824985

  4. Yuki Nomura, Kazuo Yamamoto, Mikiya Fujii, Tsukasa Hirayama, Emiko Igaki & Koh Saitoh, "Dynamic imaging of lithium in solid-state batteries by operando electron energy-loss spectroscopy with sparse coding", Nature Communications, 11, 2824 (2020) https://doi.org/10.1038/s41467-020-16622-w

  5. Eisuke Kawashima, Mikiya Fujii, and Koichi Yamashita, "Entropy Promotes Charge Separation in Bulk Heterojunction Organic Photovoltaics", Journal of Photochemistry and Photobiology A: Chemistry, 382, 111875, (2019)https://doi.org/10.1016/j.jphotochem.2019.111875

  6. Eisuke Kawashima, Mikiya Fujii, and Koichi Yamashita, "Simulation of Conductive Atomic Force Microscopy of Organic Photovoltaics by Dynamic Monte Carlo Method", Chem. Lett., 48, 513-516, (2019) https://doi.org/10.1246/cl.190041

  7. Masanori Kaneko, Mikiya Fujii, Takashi Hisatomi, Koichi Yamashita, and Kazunari Domen, "Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides", J. Ene. Chem., 36, 7 - 14, (2019) https://doi.org/10.1016/j.jechem.2019.01.012

  8. Azusa Muraoka,  Mikiya Fujii,  Kenji Mishima,  Hiroki Matsunaga,  Hiroaki Benten,  Hideo Ohkita,  Shinzaburo Ito  and  Koichi Yamashita, "Investigations on the charge transfer mechanism at donor/acceptor interfaces in quest of descriptors of organic solar cell performance", Phys. Chem. Chem. Phys., 20, 12193 - 12199, (2018) http://dx.doi.org/10.1039/C8CP01253A

  9. Ryo Shintani, Nana Misawa, Tomohiro Tsuda, Ryo Iino, Mikiya Fujii, and Koichi Yamashita, Kyoko Nozaki, "Synthesis of Quinoidal Fused Oligosiloles by Rhodium-Catalyzed Stitching Reaction and Theoretical Investigation of Their Properties", J. Am. Chem. Soc., 139 (10), 3861 - 3867, (2017) http://dx.doi.org/10.1021/jacs.7b00344

  10. Eisuke Kawashima, Mikiya Fujii, and Koichi Yamashita, "Thermal Effect on Morphology and Performance of Organic Photovoltaics", Phys. Chem. Chem. Phys., 18, 26456 - 26465, (2016) http://dx.doi.org/10.1039/C6CP04019E

  11. Ryota Jono, Eriko Watanabe, Mikiya Fujii, and Koichi Yamashita, "Does Organic/Organic Interface Mimic Band Bending by Deforming Structure?", Journal of Photochemistry and Photobiology A: Chemistry, 330, 181 - 185, (2016) http://dx.doi.org/10.1016/j.jphotochem.2016.08.007

  12. Shohei Koda, Mikiya Fujii, Shintaro Hatamiya, Koichi Yamashita, "Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM", Theor. Chem. Acc., 135(5), 115 - 124, (2016) http://dx.doi.org/10.1007/s00214-016-1875-z

  13. Mikiya Fujii, Woong Shin, Takuma Yasuda, and Koichi Yamashita, "Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM", Phys. Chem. Chem. Phys., 18, 9514 - 9523, (2016) http://dx.doi.org/10.1039/C5CP06183K

  14. Katsuhiko Nishimra, Mikiya Fujii, Ryota Jono, and Koichi Yamashita, "Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT", J. Phys. Chem. C, 119, 26258 - 26265 (2015) http://dx.doi.org/10.1021/acs.jpcc.5b06876

  15. Mikiya Fujii and Koichi Yamashita, "Semiclassical quantization of nonadiabatic systems with hopping periodic orbits", J. Chem. Phys. 142, 074104-1 - 074104-10 (2015) http://dx.doi.org/10.1063/1.4907910, arXiv:1406.3769

  16. Mikiya Fujii and Koichi Yamashita, "Quantum-classical correspondence in steady states of nonadiabatic systems", AIP Conf. Proc. 1702, 090051 (2015) http://dx.doi.org/10.1063/1.4938859  

  17. Mikiya Fujii and Koichi Yamashita, "Packing effects in organic donor-acceptor molecular heterojunctions", Chem. Phys. Lett. 514, 146 - 150 (2011) http://dx.doi.org/10.1016/j.cplett.2011.08.055

  18. Mikiya Fujii, "Quantum and semiclassical theories for nonadiabatic transitions based on overlap integrals related to fast degrees of freedom", J. Chem. Phys. 135, 114102-1 - 114102-14 (2011) http://dx.doi.org/10.1063/1.3634025 This article is selected as one of the "Top 20 Most Downloaded Articles (Sept. 2011)"

  19. Mikiya Fujii and Kazuo Takatsuka, "Nonempirical statistical theory for molecular evaporation from nonrigid clusters", J. Chem. Phys. 128, 114318-1 - 114318-15 (2008) http://dx.doi.org/10.1063/1.2894848

  20. Mikiya Fujii and Kazuo Takatsuka, "Temperature and heat capacity of atomic clusters as estimated in terms of kinetic-energy release of atomic evaporation", J. Chem. Phys. 127, 204309-1 - 204309-7 (2007) http://dx.doi.org/10.1063/1.2800995

  21. Mikiya Fujii and Kazuo Takatsuka, "Nonempirical Statistical Theory for Atomic Evaporation from Nonrigid Clusters: Applications to the Absolute Rate Constant and Kinetic Energy Release", J. Phys. Chem. A, 111 (8), 1389 - 1402 (2007) http://dx.doi.org/10.1021/jp067110y

  22. 西川由理，小澤順，網井圭，藤井幹也，「CGCNNを用いた材料特性値予測モデルにおけるハイパパラメータ最適化による効果」，情報処理学会全国大会講演論文集，vol.83, 2.11 - 2.12, (2021)

  23. 森川幸治，藤井幹也，「研究開発をAIで加速：マテリアルズインフォマティクス」，人工知能学会誌，Vol.35，No.1 (2020)

  24. 川嶋英佑，幸田奨平，藤井幹也，山下晃一，「有機薄膜太陽電池開発での計算化学的アプローチの現状」，（株）技術情報協会，『次世代の太陽電池・太陽光発電 -その発電効率向上，用途と市場の可能性-』，549-556, (2018), ISBN-13: 978-4861047077

  25. 藤井幹也，山下晃一，「非断熱経路積分法入門とサーフィス・ホッピング軌道に関する考察」，分子シミュレーション研究会会誌“アンサンブル”，Vol. 18, No. 4, 211-215, (2016) https://www.jstage.jst.go.jp/article/mssj/18/4/18_248/_article/-char/ja/

  26. 米原丈博，藤井幹也，「特集「非断熱量子動力学とその周辺」」，分子シミュレーション研究会会誌“アンサンブル”，Vol. 18, No. 4, 248-251, (2016) https://www.jstage.jst.go.jp/article/mssj/18/4/18_211/_article/-char/ja/

  27. 藤井幹也，山下晃一，「有機系太陽電池の電荷分離ダイナミクス」，化学，Vol． 68，72-73，化学同人，２０１３年２月号

  28. 藤井幹也，高塚和夫，「クラスターの蒸発に関する統計反応理論～多谷ポテンシャル上での解離反応～」，物性研究 86(1), 142-146 (2006) http://hdl.handle.net/2433/110419

  29. Mikiya Fujii and Kazuo Takatsuka, "Evaporation dynamics of cluster"，物性研究 84(3)，479-480 (2005) http://hdl.handle.net/2433/110209

  30. (preprint) Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa, "Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials", arXiv:2104.00855, (2020) https://arxiv.org/abs/2104.00855

  31. (preprint)Yoshihide Sawada, Koji Morikawa, Mikiya Fujii, "Study of Deep Generative Models for Inorganic Chemical Compositions", arXiv:1910.11499, (2019) https://arxiv.org/abs/1910.11499

  32. (book chapter) Mikiya Fujii, Ryota Jono, and Koichi Yamashita, "Physical Model for Interfacial Carrier Dynamics" in Solar to Chemical Energy Conversion; Theory and Application (Eds. Masakazu Sugiyama, Katsushi Fujii and Shinichiro Nakamura), Springer International Publishing, ISBN:978-3-319-25398-5, P67 - P91 (2016) http://www.springer.com/us/book/9783319253985

  33. (Book) 量子ダイナミクス入門 時間依存の量子力学を中心に <下>，山下晃一らと共訳，ISBN-13: 978-4759814606, (2012)

  34. (Book) 量子ダイナミクス入門 時間依存の量子力学を中心に <上>，山下晃一らと共訳，ISBN-13: 978-4759814590, (2011)