上海大学exciting计算材料学国际研讨会

Exciting Shanghai School ~ Hand-on workshop on density functional theory and beyond: First-principles simulations in materials science

http://renwei.shu.edu.cn/exciting.html  

日期地点Dates and Venue
2018
1118-23 18-23 November 2018
住宿预约:上海市锦秋路716号,上海大学乐乎新楼 New LeHu Hotel, Shanghai University, 716 Jinqiu Road, Shanghai http://www.lhljt.shu.edu.cn

http://renwei.shu.edu.cn/index.files/image002.jpg https://www.wiwi.hu-berlin.de/de/international/deutsch-franzosischer-doppelstudiengang/logo/husiegel_bwhttp://icqms.shu.edu.cn/abc2017/wp-content/uploads/2017/01/图片6.png http://static.exciting-code.org/exciting.jpg NOMAD Logo  

 
会议通知 Winter School

Exciting Shanghai School
Hand-on workshop on density functional theory and beyond

First principles simulations in materials science
 
注册费:学生1000元;非学生2000 Registration fee: Students 1000 Yuan; Non-students 2000 Yuan
 
住宿自理(请参看交通住宿)。
日期地点Dates and Venue
2018
1118-23 18-23 November 2018
住宿:上海市锦秋路716号,上海大学乐乎新楼 New LeHu Hotel, Shanghai University, 716 Jinqiu Road, Shanghai

 

组织者Organizers
Wei Ren, (Shanghai University, China)
上海大学 任伟
Alessandro Stroppa (CNR-SPIN, Italy)
意大利CNR-SPIN
Claudia Draxl (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Pasquale Pavone (Humboldt University of Berlin, Germany)
德国柏林洪堡大学

报告人Lecturers
Claudia Draxl (Humboldt University of Berlin, Germany) 德国柏林洪堡大学
Matthias Scheffler (Fritz Haber Institute of the Max Planck Society, Germany)
德国马普所
Lucia Reining (École Polytechnique, France)
法国巴黎综合理工
Kieron Burke (University of California, Irvine, USA)
加州大学尔湾分校
Pasquale Pavone (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Andris Gulans  (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Fabio Caruso (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Christian Vorwerk  (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Maria Troppens  (Humboldt University of Berlin, Germany)
德国柏林洪堡大学
Sven Lubeck (Humboldt University of Berlin, Germany)
德国柏林洪堡大学

 

暑期学校介绍Aims and scope
The purpose of the school is to provide an introduction to Density Functional Theory for beginners (master students, PhDs, and post-docs) ranging from its theoretical foundations to practical implementations in computer softwares. In particular, the full electron full potential augmented plane method will be described as implemented in the Exciting software. The necessary know-how for calculating materials property such structural, magnetic, optical, second-harmonic generation, magneto-optical properties etc will be discussed through hands-on sessions and tutorials. Last but not least, an introduction to the NOMAD project, i.e. Novel Materials Discovery, will be considered.

 

The school will be at the Baoshan Campus of Shanghai University. The choice of the venue assures not only affordable participation costs but also will contribute to a better interaction between participants and lecturers which is one of the goals of such event. The maximum number of participants is limited to 70. The official language of the School is English.

 

Staff contacts工作人员联系方式:
Tian Hanli
田汉莉13310150553 Zhao Yaru赵娅如17721398446
Wu Wei
吴伟13162806393 Hu Shunbo胡顺波13636589621  

The Organizing Committee of this school shall observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science. At this school no barriers will exist which would prevent the participation of bona fide scientists. The possibility for financial support is provided by International Center for Theoretical Physics (ICTP). For countries eligible for funding see: https://oea.ictp.it/supported/

 

 

联系人International Centre for Quantum and Molecular Structures
Shanghai University, Shanghai, China, 18-23 November 2018
任伟Wei Ren renwei@shu.edu.cn
Alessandro Stroppa: alessandro.stroppa@spin.cnr.it

 

会议日程Program

Exciting Shanghai School
Hand-on workshop on density functional theory and beyond

First principles simulations in materials science

International Centre for Quantum and Molecular Structures

Shanghai University, Shanghai, China, 18-23 November 2018

 

SCIENTIFIC PROGRAM

Timetable:

Morning session:

                       Lectures 9:00 – 11:00, 11:30 – 12:30       

 

Lunch: 12:30 – 13:30 Yixin Canteen 3/F  益新楼三楼餐厅

 

Afternoon session:

                       Lectures: 14:00 – 16:30, 17:00 – 19:00                      

 

Dinner: 19:00 – 20:00 Yixin Canteen 3/F益新楼三楼餐厅

 

Evening session (optional): 20:30 – 22:30

 

18 November 2018: afternoon 

 

  13:00 – 21:00  Arrival and registration of the participants

  17:00 – 19:00  Welcome Reception  Yixin Canteen 3/F  益新楼三楼餐厅 

 

 

           

1st  Day (19 November 2018)

Topic of the day: Ground State Properties

morning session

 

8:45 – 9:00 Opening of the school-Introductory remarks

9:00 – 10:00 (M. Scheffler)  Introduction to electronic-structure calculations.

10:00 - 11:00 (K. Burke) Basics of density-functional theory

11:00-11:30 Coffee break 

11:30 – 12:30 (K. Burke)  Exchange-correlation functioanls

             

afternoon session

 

14:00 – 15:00 (A. Gulans)  The (L)APW+lo method.

15:00 – 16:00 (P. Pavone) “exciting” in a nutshell

16:00-16:30 Coffee break

16:30 – 17:30 (Asia Speaker ) TBA (to be announced)  

17:30-18:30 HANDS-ON 1 : Getting started with exciting.

18:30 – 20:00  Banquet Dinner  Yixin Canteen 3/F益新楼三楼餐厅 

21:00 – 22:00 Extra computer time with tutors at hand.

 

2ndt  Day  (20 November 2018)

Topic of the day: Ground State properties

morning session

 

9:00 – 10:00 (P. Pavone) Forces and structure optimization

10:00 – 10:00 (P. Pavone)  Elastic properties  

10:00 – 10:30 Coffee Break     

10:30 – 11:30 (F. Caruso)  Phonons and electron-phonon interactions

11:30 -12:30 (Asia speaker) TBA

 

afternoon session

 

14:00 – 16:00  HANDS-ON 2 Structure optimization of crystals and molecules  

16:30 – 17:00  Coffee break

17:00 – 18:30  HANDS-ON 3: Elastic constants

18:30 – 20:00  Banquet Dinner  Yixin Canteen 3/F益新楼三楼餐厅 

21:00 – 22:00  Extra computer time with tutors at hand    

             

3rd  Day  (21 November 2018)

Topic of the day: Novel materials discovery

morning session

 

9:00 – 10:00  (M. Scheffler)  An introduction to the NOMAD Project.

10:00 – 11:00 (C. Draxl) The NOMAD encycolpedia and visualization tools.  

11:00 – 11:30  Coffee break  

11:30 – 12:30 ( M. Troppens)  NOMAD analytic toolkit and the cluster expansion method.

 

afternoon session

 

14:00 – 15:00  (S. Lubeck) Numerical-error estimates for the DFT calculations and materials databases.  

15:00 – 16:00  (Asia Speaker) TBA

16:00 – 16:30  Coffee break

17:00 – 18:30  HANDS-ON 5 : NOMAD tutorials

18:30 – 20:00  Banquet Dinner  Yixin Canteen 3/F益新楼三楼餐厅 

21:00 – 22:00  Extra computer time with tutors at hand    

 

4th  Day (22 November 2018)

Topic of the day: Electronic excitations

morning session

 

9:00 – 10:00 (L. Reining) Quasi-particles in the GW method.

10:00 – 11:00 (A. Gulans) GW in LAPW+lo

11:00 – 11:30 Coffe break

11:30 – 12:30 (L. Reining) Time-dependent density-functional theory.

 

             

afternoon session

 

14:00 – 15:00  (Asia speaker) TBA

16:00 – 17:00  HANDS-ON 6 : Kohn-Sham and quasi-particle electronic band structure

17:00 – 17:30  Coffee break

17:30 – 18:30  HANDS-ON 7 : Excitations in crystals with  TDDFT

18:30 – 20:00  Banquet Dinner  Yixin Canteen 3/F益新楼三楼餐厅 

21:00 – 22:00  Extra computer time with tutors at hand    

 

 

 

5th  Day  (23 November 2018)

Topic of the day: Theoretical spectroscopy

morning session

 

9:00 – 10:00 (C. Draxl) Optical spectroscopy

10:00 – 11:00 (C. Ververk) Core spectroscopy

11:00 – 11:30 Coffee break

11:30 – 12:30 (A. Stroppa) Second-Harmonic generation and MOKE

 

 

afternoon session

 

14:00 – 15:30  HANDS-ON 8 : Excited states using the Bethe-Salpeter equation

15:30 – 16:00  Coffee break

16:00 – 17:00  HANDS-ON 9: X-ray absorption spectra 

17:00 – 18:00  HANDS-ON 10: Second-harmonic generation and MOKE.

18:00 – 19:00  Dinner  Yixin Canteen 3/F益新楼三楼餐厅

 

 


 

常用链接Links

 Shanghai funs: http://www.meet-in-shanghai.net/  http://en.study-shanghai.org/ds/

 

交通住宿Transportation & Hotel

宾馆上海大学 宝山校区乐乎新楼
Workshop and Hotel: Shanghai University (Baoshan Campus) New Lehu Hotel
上海大学乐乎新楼地址及联系方式
Address and Contact:
地址/Address上海市宝山区锦秋路716/ 716 Jinqiu Road, Baoshan Disctrict, Shanghai
网址/Webpagehttp://www.lhljt.shu.edu.cn
电话/TEL021-66133688

You may show taxi driver this address: 上海大学宝山校区北门锦秋路716 North Gate of Shanghai University Baoshan Campus 716 Jinqiu Road
Or you may find Shanghai Metro Line 7, Shanghai University Station (Exit 2)
地铁7号线上海大学站2号出口

 

1. 浦东机场至上海大学宝山校区
From Pudong International Airport to Baoshan Campus of Shanghai University

方案1: 出租车
用时:取决于路况(约70分钟)
费用:约250
Way 1: by taxi
Time: around 70 minutes depend on the traffic condition
Fare: about RMB 250 Yuan

方案2: 地铁
乘坐地铁二号线(浦东国际机场)站至(静安寺)站转地铁七号线至(上海大学)站从二号口下车
用时:100分钟
费用:6
Way 2: by metro
Time: 100 mins
Route: take metro line 2 from Pudong International Airport Station to Jingan Temple Station
and transfer to metro line 7 for Shanghai University Station (get off from exit 2)
Fare: RMB 6 Yuan

2. 虹桥机场(虹桥火车站)至上海大学宝山校区
From Hongqiao International Airport (Hongqiao Railway Station) to Baoshan Campus of Shanghai University

方案1: 出租车
用时:取决于路况(约30分钟)
费用:约70
Way 1: by taxi
Time: about 30 minutes depend on the traffic condition
Fare : around RMB 70 Yuan

方案2: 地铁
乘坐地铁二号线(虹桥二号航站楼)站至(静安寺)站转地铁七号线至(上海大学)站从二号口下车
费用:6
Way 2: by metro
Route: Take metro line 2 from Hongqiao Airport Terminal 2 Station to Jingan Temple
Station and transfer to metro line 7 for Shanghai University Station ( get off at the exit 2)
Fare: around RMB 6 Yuan

3. 上海火车站到上海大学宝山校区
From Shanghai Railway Station to Baoshan Campus of Shanghai University

方案1: 出租车
用时:取决于路况(约20分钟)
费用:约32
Way 1: by taxi
Time : around 20 minutes depend on the traffic condition
Fare: about RMB 32 Yuan

方案2: 地铁
乘坐地铁三、四号线(上海火车站)站至(镇坪路)站转七号线至(上海大学)站从二号口下车
费用:4
Way 2: by metro
Route: take metro line 3 or line 4 from Shanghai Railway Station to Zhenping Station
and transfer to metro line 7 for Shanghai University Station (get off at exit 2)
Fare: RMB 4 Yuan

4. 上海火车南站至上海大学宝山校区
From Shanghai South Railway Station to Baoshan Campus of Shanghai University

方案1: 出租车
用时:取决于路况(约40分钟)
费用:约90
Way 1: by taxi
Time: around 40 minutes depend on the traffic condition
Fare: about RMB 90 Yuan

方案2: 地铁
乘坐地铁一号线(上海火车南站)站至(常熟路)站转地铁七号线至(上海大学)站从二号口下车
费用:6
Way 2: by metro
Route: take metro line 1 from Shanghai South Railway Station to Changshu Station
and transfer to metro line 7 for Shanghai University Station (get off at exit 2) Fare: RMB 6 Yuan

 

致谢:

吴伟、赵娅如、康保娟、田汉莉、赵国栋、李木森、胡顺波、秦冠华、贾帆豪、胡涛,吴超、方乐、黄韵迪、胡鹏飞、吴炯瑶、杨立坤、徐瑞琴、杨竣皓、赵士鹏、袁宁、袁莹、江中明、杨亚、李如彬、徐妍婷、李立甍、王康莹、陈琛、张宏丽、朱婷婷、王涵、李振、余有双

Acknowledgement: Thanks to the following local people who help make the summer school a success!

Wei Wu, Yaru Zhao, Baojuan Zhao, Hanli Tian, Guodong Zhao, Musen Li, Shunbo Hu, Guanhua Qin, Fanhao Jia, Tao Hu, Chao Wu, Le Fang, Yundi Huang, Pengfei Hu, Jiongyao Wu, Likun Yang, Junhao Yang, Shipeng Zhao, Ning Yuan, Yin Yuan, Zhongming Jiang, Ya Yang, Rubing Li, Yanting Xu, Limeng Li, Kangying Wang, Chen Chen, Hongli Zhang, Tingting Zhang, Han Wang, Zhen Li, Youshuang Yu

http://icqms.shu.edu.cn/APCTP-Multiferroics2016/wp-content/uploads/2016/10/shm.jpg