Second China-Japan-Korea Tripartite Workshop on Theoretical and Computational Chemistry (CJK-WTCC-II)

Date: Janunary 20-23, 2015

Place: RIKEN AICS seminar room (1F)

Address: 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan map

Organizer: CJK-WTCC-II Local Organizing Committee

*This workshop has been financially supported by:
JST CREST "Creation of Innovative Functions of Intelligent Materials on the Basis of Element Strategy" (Research Supervisor: Kohei Tamao): "Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory" (Research Director: Hiromi Nakai)

Foundation for Computational Science (FOCUS) "Design of Novel Materials by K Computer" (Research Director: Takahito Nakajima)

Registration fee: free

Registration Deadline: January 16 (Onsite registration is welcome)


Welcome Reception and banquet



January 20 (Tue)

17:00-18:00 Registration

18:00-20:00 Welcome Reception

January 21 (Wed)

9:20-9:30 Opening Address

Chair: Hiromi Nakai (Waseda University)

9:30-10:20 Excited States and Molecular Interactions in Proteins and Solutions

Jun-ya Hasegawa (Hokkaido University)

10:20-10:30 Break

10:30-11:20 Singlet-triplet Difference in OLEDs: Effects of Intermolecular Interactions

Dongwook Kim (Kyonggi University)

11:20-13:20 Lunch

(K-tour: 11:30-12:00)

Chair: Motomichi Tashiro (RIKEN AICS)

13:20-14:10 Chemiluminescence Mechanism and Efficiency of 1, 2-Dioxetanes in a Different Voice

Yajun Liu (Beijing Normal University)

14:10-15:00 Reductive Decomposition Mechanism of Lithium-ion Battery Electrolyte: DFT-MD Free Energy Calculation with Blue-moon Ensemble Method

Keitaro Sodeyama (National Institute for Materials Science)

15:00-15:20 Break

15:20-16:10 High-throughput Screening of Porous Materials for Gas Storage and Separation Applications

Jihan Kim (KAIST)

16:10-17:00 Electronic Structures of PAH-based Semiconductors and Superconducors

Ji Hoon Shim (Pohang University of Science and Technology)

January 22 (Thr)

Chair: Tomomi Shimazaki (RIKEN AICS)

10:00-10:50 Orbital Selective Fermi Surface Shifts in Correlated AFeAs (A = Li, Na)

Geunsik Lee (Ulsan National Institute of Science and Technology)

10:50-11:00 Break

11:00-11:50 Toward First-principles Treatment of Strongly Correlated Systems: LDA+U and Beyond

Hong Jiang (Peking University)

11:50-13:00 Lunch

Chair: Yukio Kawashima (RIKEN AICS)

13:00-13:50 SSW: A New Method for Structure Prediction and Pathway Sampling

Zhipan Liu (Fudan University)

13:50-14:40 Development and Applications of Methods for Automated Search of Chemical Structures and Reaction Pathways

Satoshi Maeda (Hokkaido University)

14:40-15:00 Break

15:00-15:50 Development of Relativistic Exact Decoupling Methods and Its Applications to Large Molecules

Daoling Peng (South China Normal University)

17:00-18:00 Sake brewery tour (SHUSHINKAN)

18:00-20:00 Banquet (SAKABAYASHI)

January 23 (Fri)

Chair: Shinji Saito (Institute for Molecular Science)

10:00-10:50 Modeling of Electron Kinetics in Complex Systems

Jun Jiang (University of Science and Technology of China)

10:50-11:00 Break

11:00-11:50 Quantum Dynamical Aspects in Photosynthetic Energy Transfer

Akihito Ishizaki (Institute for Molecular Science)

11:50-13:00 Lunch

Chair: Yutaka Imamura (RIKEN AICS)

13:00-13:50 Development of DFT Functional Applicable to Large Molecular and Periodic Systems

Jong-Won Song (RIKEN AICS)

13:50-14:40 Development of Two-component Relativistic Time-dependent Density Functional Theory with Spin-orbit Interaction

Muneaki Kamiya (Gifu University)

14:40-14:50 Closing Address

Welcome reception and banquet

Welcome reception

Date: Jan. 20 (Tue), 2015

Place: Integrated Research Center of Kobe University Office

map (Japanese version only)

Fee: 1,000 JPY


Date: Jan. 22 (Thr), 2015


Fee: 1,000 JPY


Please fill in the following form and send an email with the subject "registration for workshop" to


with (at) replaced by @.

If you do not receive the reply, please send an email yutaka.imamura(at)

---------- registration form ----------

1. Name

2. Affiliation

3. Participation in welcome reception (yes or no)

4. Participation in banquet (yes or no)



subject: registration for workshop


1. Name: Taro Yamada

2. Affiliation: RIKEN AICS

3. Welcome reception: yes

4. Banquet: yes