Welcome to 2016 International Workshop on Computational Materials in Guangzhou
(http://http://www.compphys.cn/others/workshop/Workshop_ZhuJiang.htm), which is organized by School of Physics and Optoelectronics, South China University of Technology (SCUT). The workshop is dedicated to recent progress on computational materials, and an effective platform to exchange views on various research topics from the international computational community. The oral presentations are scheduled around 30 minutes, and the poster is designed to be 90cm x 60cm (size).
The workshop will be held on December 15-17atZhujiang Hotel (http://hotel.thszx.cn/204440/), with registration on 15th and scientific programs on 16-17th. Abstracts on computational materials for oral presentations or posters are welcome until December 5th, 2016. All participants are suggested to send their schedules for the hotel reservation.Please send the abstracts and schedules directly to Prof. Xiao-Bao Yang（SCUT） by email：scxbyang@scut.edu.cn.
Dec. 15th 2016, Thursday |
Zhujiang Hotel,Registration at 3pm-8pm |
Dinner: Buffet 17:30-19:30/ Room Longfeng(Firstfloor) |
Dec. 16th 2016, Friday, 8:45～11:50 a.m. |
8：45~9：00 | Opening Ceremony/Conference Room II (same room for all Sessions) |
Session-1 Chair: Yu-Jun Zhao |
9:00-9:30
| Su-Huai Wei（Beijing Computational Science Research Center, China） Design of 2D Materials for Energy Applications |
9:30-10:00 | PriyaMahedevan（Bose National Center for Basic Sciences, India） What drives the direct to indirect band gap transition in transition metal dichalcogenides? |
10:00-10:30 | Group Photo &Tea Break |
Session-2 Chair: PriyaMahadevan |
10:30-11:00 | TamioOguchi（Osaka University, Japan） Ab-initio Materials Exploration of Piezoelectrics |
11:00-11:30 | Zhe Yuan (Beijing Normal University, China) Ab initio description of spin dissipation in magnetic heterostructures |
11:30-12:00 | Yu-Jun Zhao（South China University of Technology, China） Surface and Interface Effect onHydrogenation/Dehydrogenation of Mg-H Systems |
12:00-1:00 | Lunch/ Room Longfeng (Firstfloor) |
Dec. 16th 2016, Friday, 2:30～5:20 p.m. |
Session-3 Chair：Alister Page |
2:30-3:00 | Jun-Wei Luo, (Institute of Semiconductors, CAS, China) Inverse design Si nanostructures for optoelectronic applications |
3:00-3:30 | Wan-Jian Yin,（Soochow University, China） Theoretical Studies of Unusual Electronic Properties in Perovskite Solar Cell Materials |
3:30-3:50 | Tea Break |
Session-4 Chair：Jun-Wei Luo |
3:50-4:20 | Alister Page（The University of Newcastle, Australia） Density Functional Tight Binding and its Application to Reactions and Interfaces |
4:20-4:50 | Yue Chen（The University of Hong Kong） Elucidating thermal transport behaviors from anharmonic phonon calculations |
4:50-5:20 | Jia-XinZheng（Peking University,China） The role of ab initio calculations in batteries and the National Materials Genome Project in our school |
6:00-7:30 | Banquet/ RoomJinsha, Room Heilongjiang, RoomSonghuajiang |
Dec. 17th 2016, Saturday，9:00～11:50 a.m. |
Session-5 Chair：TamioOguchi |
9:00-9:30
| Jun Ni（Tsinghua University, China） Electronic,magneticand superconducting properties of boron based nanostructures |
9:30-10:00 | Xiao-Bao Yang（South China University of Technology, China） A bond model for boron nanostructures |
10:00-10：20 | Tea Break |
Session-6 Chair：Feng Ding |
10:20-10:50 | Cen-KeXu(University of California, Santa Barbara,USA) Bosonic Topological Insulator: theory, numerics, and experimental platform. |
10:50-11:20 | Xiao-Long Zou（Tsinghua University,China） Topological defects in 2D materials: Structures and Properties |
11:20-11：50 | Jia-Jun Tang （Kansas State University, USA） Computational Catalyst Design for Selective Methane Oxidation Using First-Principles Methods |
12:00-1:00 | Lunch/RoomJiuzhou(Secondfloor) |
Dec. 17th 2016，Saturday， 2：30～5：20 p.m. |
Session-7 Chair：Cen-KeXu |
2:30-3:00 | Dao-Xin Yao（Sun Yat-Sen University, China） From disordered Heisenberg chain to amorphous valence-bond solid: a study of quantum Monte Carlo and strong-disorder renormalization group |
3:00-3:30 | Yao Yao (South China University of Technology, China) Mechanism of ultrafast long-range charge separation in organic photocells |
3:30-3:50 | Tea Break |
Session-8 Chair：Dao-Xin Yao |
3:50-4:20 | Feng Ding（Polytechnic University, Hong Kong） The self-limited growth of graphene |
4:20-4:50 | Sheng-Jun Yuan (Wuhan University, China) A New Approach for the Mesoscopic and Macroscopic Modeling of Quantum Systems: Application in 2D Materials |
4:50-5:20 | Hai-Bin Su（Nanyang Technological University, Singapore） Multi-Paradigm Simulation at Nanoscale: Application to Low Dimension Materials |
6:00-7:30 | Dinner |
