The 69th Okazaki Conference on

“New Frontier in Quantum Chemical Dynamics”


February 21-23, 2010

Okazaki Conference Center, NINS, Japan(Access)




New Frontier in Quantum Chemical Dynamics 






















Speakers (講演者)

From oversees


Vincenzo Aquilanti (Università di Perugia, Italy)

Laurent Bonnet (Universite Bordeaux I, France)

Nikos Doltsinis (King's College London, UK)

Ke-Li Han (Dalian Institute of Chemical Physics, PRC)

Alexey D. Kondorskiy (P. N. Lebdev Physical Institute, Russia)

Yi Zhao (Xiamen University, PRC)


From Japan


Koji Ando (Kyoto University)

Takayuki Ebata (Hiroshima University)

Shigehiko Hayashi (Kyoto University)

Kenji Honma(Hyogo University)

Haruki Ishikawa (Kobe University)

Tsuyoshi Kato (University of Tokyo)

Shinnosuke Kawai (Hokkaido University)

Kenichi Kinugawa (Nara Women’s University)

Hirohiko Kono (Tohoku University)

Shinichi Miura (Kanazawa University)

Hiroki Nakamura (Institute for Molecular Science)

Kenji Ohmori (Institute for Molecular Science)

Yukiyoshi Ohtsuki (Tohoku University)

Motoyuki Shiga (Japan Atomic Energy Agency)

Michihiko Sugawara (Keio University)

Tahei Tahara (RIKEN)

Kazuo Takatsuka (University of Tokyo)

Toshiyuki Takayanagi (Saitama Univ.)

Tetsuya Taketsugu (Hokkaido University)

Ikuo Tokue (Niigata University)

Hiroshi Ushiyama (University of Tokyo)

Satoshi Yabushita (Keio University)

Kiyoshi Yagi (University of Yamanashi)

Atsushi Yamada (Nagoya University)

Takeshi Yamamoto (Kyoto University)

Tomokazu Yasuike (Institute for Molecular Science)


Program (Feb. 21(Sun.)Feb. 22(Mon.) , Feb. 23(Tue.))


February 21(Sun.) (1st day)


9:00-9:10     Opening address(Hiroki Nakamura, Director General, IMS)


9:10-9:20     Introductory talk (Shinkoh Nanbu, Sophia Univ.)



Session 1. Basic Theory and Concepts of Chemical Dynamics


Chairperson: Kazuo Takatsuka


9:20-9:55     Hiroki Nakamura (Institute for Molecular Science)

"Semiclassical Theories of Quantum Effects in Chemical Dynamics ― From Comprehension to Control of Dynamics"

9:55-10:30   Vincenzo Aquilanti (Università di Perugia)

"Hyperspherical and related views at elementary chemical processes"

10:30-10:50   Coffee break


Chairperson: Toshiyuki Takayanagi


10:50-11:25   Kazuo Takatsuka (University of Tokyo)

"Nuclear semiclassics and nonadiabatic electron dynamics in molecules"

11:25-12:00 Shinnosuke Kawai (Hokkaido University)

"Nonlinear Dynamics of Chemical Reactions through a Saddle Point"

12:00-13:30 Group Photo and Lunch



Session 2. Quantum dynamics and Non-adiabatic Processes


Chairperson: Tetsuya Taketsugu


13:30-14:05  Satoshi Yabushita (Keio University)

"On the use of complex optimized GTOs for the efficient calculations of resonance state energies and photoionization cross-sections"

14:05-14:40  Hiroshi Ushiyama (University of Tokyo)

"Proton Transfer Dynamics"

14:40-15:15  Kenji Honma(Hyogo University)

"Reaction dynamics of transition metal atoms studied by crossed beam technique"

15:15-15:50  Ikuo Tokue (Niigata University)

"Dissociation Dynamics After the SO2(C 1B2¬X 1A1) Excitation Studied by Wave Packet Propagation Technique"

15:50-16:10 Coffee break


Chairperson: Toshimasa Ishida


16:10-16:45  Takeshi Yamamoto (Kyoto University)

"Some numerical quests for accurate quantum dynamics in gas and condensed phases"

16:45-17:20  Haruki Ishikawa (Kobe University)

"Infrared spectroscopy of jet-cooled tautomeric dimer of 7-azaindole: A model system for the ground-state double proton-transfer reaction"

       17:20-17:55  Kiyoshi Yagi (University of Yamanashi)

       "Vibrational theory for polyatomic molecules, clusters, and beyond"

       18:00-19:30  Welcome Party



February 22(Mon.) (2nd day)


Session 3. Semiclassical Theory of Chemical Reactions and Non-adiabatic Processes


Chairperson: Koji Ando


9:00-9:35      Ke-Li Han (Dalian Institute of Chemical Physics)

"The 3D nonadiabatic dynamics calculation of DH2+ and HD2+ systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory"

9:35-10:10   Alexey D. Kondorskiy (P. N. Lebdev Physical Institute)

"Semiclassical Wave Packet Propagation Method for Electronically Nonadiabatic Chemical Dynamics"

10:10-10:30  Coffee break


Chairperson: Katsuyuki Nobusada


10:30-11:05  Laurent Bonnet (Universite Bordeaux I)

"Classical Reactive Scattering in a Quantum Spirit"

11:05-11:40  Yi Zhao (Xiamen University)

"Approaches on electron transfer rate constants from weak-to-strong electronic coupling regimes"

11:40-13:10 Lunch



Session 4. Laser Control of Chemical Dynamics


Chairperson: Tahei Tahara


13:10-13:45  Hirohiko Kono (Tohoku University)

"Nonadiabatic response of molecules to time-dependent fields"

13:45-14:20  Tsuyoshi Kato (University of Tokyo)

"Development of time-dependent multiconfiguration wave function theory for electronic and molecular dynamics in intense laser fields"

14:20-14:55  Kenji Ohmori (Institute for Molecular Science)

"Spatiotemporal coherent control with picometer and attosecond precision; From cold molecules to bulk solids"

14:55-15:15  Coffee break



Chairperson: Alexey D. Kondorskiy


15:15-15:50  Yukiyoshi Ohtsuki (Tohoku University)

"Development of optimal control simulation and its applications to molecular alignment and quantum information processing"

15:50-16:25  Michihiko Sugawara (Keio University)

"A new control scheme for multi-level quantum system based on effective decomposition by intense CW-laser fields"

16:25-16:45  Coffee break



Session 5. Semiclassical dynamics and ab initio MD  

       Chairperson: Motoyuki Shiga

16:45-17:20  Nikos Doltsinis (King's College London)

"Multiscale Modelling of Photoactive Materials"

17:20-17:55  Shigehiko Hayashi (Kyoto University)

"Photochemical Reaction Dynamics of Retinal Proteins"

17:55-18:30  Tetsuya Taketsugu (Hokkaido University)

"Ab initio molecular dynamics approach to excited-state reactions"

18:45-           Banquet



February 23 (Tue) (3rd day)


Session 6. Quantum Effects in Condensed Phases


Chairperson: Shinji Saito


9:00- 9:35    Kenichi Kinugawa (Nara Women’s University)

"Dynamics of condensed phase hydrogen explored by means of path integral centroid molecular dynamics simulations"

9:35-10:10   Shinichi Miura (Kanazawa University)

"Molecular Dynamics Algorithms for Quantum Monte Carlo Methods"

10:10-10:45  Motoyuki Shiga (Japan Atomic Energy Agency)

"Ab initio path integral simulations"

10:45-11:05  Coffee break


Chairperson: Takeshi Yamamoto


11:05-11:40  Toshiyuki Takayanagi (Saitama Univ.)

"Nuclear quantum effects in helium complex and uracil anion"

11:40-12:15  Koji Ando (Kyoto University)

"Semiquantal wavepacket modeling of reaction dynamics and chemical bonding"

12:15-13:30  Lunch


Chairperson: Haruki Ishikawa


13:30-14:05  Tahei Tahara (RIKEN)

"Coherent Nuclear Dynamics in Primary Ultrafast Chemical Processes"

14:05-14:40  Atsushi Yamada (Nagoya University)

"Mixed Quantum-Classical Molecular Dynamics Simulation of Intramolecular Proton Transfer Reaction in Solution: One-Dimensional Quantization Model Study"

14:40-15:00  Coffee break



Session 7. Molecular Design and Control of Molecular Functions


Chairperson: Kiyoshi Yagi


15:00-15:35  Takayuki Ebata (Hiroshima University)

"Laser spectroscopic study on encapsulation structure of functional molecules in supersonic jets"

15:35-16:10  Tomokazu Yasuike (Institute for Molecular Science)

"Photoinduced coherent dynamics of adsorbates on metal surfaces: nuclear wave packet simulation with quasi-diabatic potential energy curves obtained by open-boundary cluster model"

16:10-16:45  Shinkoh Nanbu (Sophia University)

"Hydrogen encapsulation using non-adiabatic tunneling"

16:45-16:50  Closing remarks (Toshimasa Ishida)


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南部 伸孝(上智大学物質生命理工学部) 

A. D. KondorskiyLevdev研究所研究員)

小杉 信博(分子科学研究所)

信定 克幸(分子科学研究所)

石田 俊正(京都大学福井謙一記念研究センター)