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Program Schedule

The Workshop will start in the morning of Nov. 5 (Monday) and end around noon on Nov. 7 (Wednesday) at Dr. Poe Lecture Hall, Institute of Atomic and Molecular Sciences. A workshop banquet will be held on Nov. 6 at Chingye-Shinleyuan New Buffet Restaurant.

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November 4 (Sunday)
18:00 ~ 20:00 Registration & Reception
(Institute of Atomic and Molecular Sciences, Academia Sinica)

November 5 (Monday)
08:20 ~ 09:00 Registration
09:00 ~ 09:10 Opening Remarks
Session 1 Optical and Excited-States Properties
Chair : Jaejun Yu (Seoul National University)
09:10 ~ 09:50 Steven G. Louie (University of California, Berkeley)
The GW Approach and Beyond to Excited-State Properties: Defects, Nanostructures and Novel Materials
09:50 ~ 10:30 Stefano Baroni (SISSA and EPFL)
Modeling the Color of Natural Dyes
10:30 ~ 11:00 Break
Session 2 Transport Properties
Chair : Satoshi Watanabe (University of Tokyo)
11:00 ~ 11:30 Junichiro Shiomi (University of Tokyo)
First-Principles-Based Calculations of Mode-Dependent Pponon Transport-Application to Thermoelectrics-
11:30 ~ 12:00 Yoshihiro Asai (AIST)
Non-Equilibrium Transport Theory Applied to Thermal Physics Problems at Nanoscale
12:00 ~ 12:30 Su Ying Quek (Institute of High Performance Computing)
Prediction of Anomalous Length-Independent Resonant Transmission Peaks in Nanostructured Armchair Graphene Nanoribbon Junctions
12:30 ~ 14:00 Lunch
13:30 ~ 15:00 Poster Session
Session 3 New Aspects of Materials Properties
Chair : Kee Joo Chang (KAIST)
15:00 ~ 15:30 Jer-Lai Kuo (Academia Sinica)
Phase Diagram of Water by First-Principles Methods: the Good, the Bad and the Ugly
15:30 ~ 16:00 Yu-ichiro Matsushita (University of Tokyo)
Floating States and Band-Gap Variation in Semiconductors
16:00 ~ 16:30 Break
Session 4 Materials for Energy Applications
Chair : Ming-Hsien Lee (Tamkang University)
16:30 ~ 17:00 Kisuk Kang (Seoul National University)
Design of Electrode Materials for Lithium Rechargeable Batteries by Combining ab initio Calculations and Experiments
17:00 ~ 17:30 Hoonkyung Lee (Konkuk University)
Computational Search for Energy Storage Materials

November 6 (Tuesday)
Session 5 Density Functional Theory and Beyond
Chair : Tamio Oguchi (Osaka University)
09:10 ~ 09:50 Weitao Yang (Duke University)
Progress in the Fractional Perspectives of Density Functional Theory
09:50 ~ 10:30 Nicola Marzari (EPFL)
Density-Functional Theory: Time to Move on?
10:30 ~ 11:00 Break
Session 6 New Developments in Computational Methodologies
Chair : Xin-Gao Gong (Fudan University)
11:00 ~ 11:30 Shinji Tsuneyuki (University of Tokyo)
Transcorrelated Method: a Feasible and Self-Consistent Wave Function Theory for Solids
11:30 ~ 12:00 Nicephore Bonnet (AIST)
A Cost Effective Computational Method for Performing First-Principles Molecular-Dynamics Simulations under Constant Potential Bias
12:00 ~ 12:30 Yanming Ma (Jilin University)
Crystal Structure Prediction via CALYPSO Methodology
12:30 ~ 14:00 Lunch & Conference Group Photo
14:00 ~ 15:30 Poster Session
Session 7 Novel Low-Dimensional Materials
Chair : Atsushi Oshiyama (University of Tokyo)
15:30 ~ 16:00 Yong-Hyun Kim (KAIST)
Defect Engineering in Graphene: From Biomimetic Catalysis to Nanoscale Friction
16:00 ~ 16:30 Cheol Hwan Park (Seoul National University)
Carrier Lifetime and Intrinsic Electrical Resistivity of Graphene from First-Principles Calculations
16:30 ~ 17:00 Joo-Hyoung Lee (Gwangju Institute of Science and Technology)
First-Principles Study of the Electronic and Optical Properties of Si with Nanometer-Sized Pores
18:00 ~            Bus Leaving for Banquet

November 7 (Wednesday)
Session 8 Spin Effects in Oxides
Chair : Zhong Fang (Chinese Academy of Sciences)
09:00 ~ 09:30 Kazunori Sato (Osaka University)
Computational Design of Oxide-Based Spintronics Materials
09:30 ~ 10:00 Han Hsu (National Central University)
Spin Crossover in Earth Materials and Complex Oxides
10:00 ~ 10:30 Hua Wu (Fudan University)
Spin State and Orbital Physics in Transition Metal Oxides
10:30 ~ 11:00 Break
Session 9 Electronic Correlation and Superconductivity
Chair : Guang-Yu Guo (National Chengchi University)
11:00 ~ 11:30 Zhong-Yi Lu (Renming University)
Electronic Structures and Magnetic Orders of Iron- Pnictides and Chalcogenides
11:30 ~ 12:00 Horng-Tay Jeng (NTHU and Academia Sinica)
Electronic Structures of Sodium Cobaltates NaxCoO2
12:00 ~ 12:40 Richard Martin (University of Illinois)
Electronic Structure: Yesterday, Today and Tomorrow
12:40 ~           Closing & Lunch

Poster Schedule
  • Each poster board will be 150 cm wide by 90 cm high. (Usable space is 140 cm wide by 80 cm high.)
  • The poster presenter will stand by his/her poster to answer the questions in the poster session on either Nov. 5 or Nov. 6 according to the poster number assigned. The posters should be set up before 11:00 am and removed at the end of the day.

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Institute of Atomic and Molecular Sciences, Academia Sinica
No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan
Conference E-mail: