Exciting Shanghai School

Shanghai University, Shangda Road 99, Shanghai,上海大学 宝山区上大路99号, Nov 17 - Nov 22, 2018

Welcome

Participation

Organization

Arrival

联系Contact

会议日程Program

Exciting Shanghai Winter 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, 17-22 November 2018

SCIENTIFIC PROGRAM


Venue:
Lecture Room: J201, building J for invited talks;
Computer Room: D413, building D for HANDS-ON;
Study Room: E106, building E for registration and extra time study

注册地点:上海大学,上大路99号,宝山区,上海,E楼 E106 室 (校图书馆附近)量子与分子结构国际中心


Timetable:

Morning session:
            Lectures: 09:00 – 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 – 18:30
            Dinner: 18:30 – 19:30 Yixin Canteen 3/F益新楼三楼餐厅
Evening session:
            (optional): 20:30 – 22:30

***********************************************************************************************************************

17 November 2018

Afternoon:
            13:00 – 21:00   Arrival and registration of the participants (E106, building E)
            17:00 – 19:00   Welcome Reception in Yixin Canteen 3/F 益新楼三楼餐厅


DAY 1 SUNDAY (18 November 2018)

Topic of the day: Density functional theory


Morning session: Lecture Room J201
            08:45 - 09:00   Opening of the school-Introductory remarks
            09:00 - 10:00   (M. Scheffler) Introduction to electronic-structure calculations.
            10:00 - 11:00   (W. Yang) Basics of density-functional theory
            11:00 - 11:30   Coffee break
            11:30 - 12:30   (W. Yang) Basics of density-functional theory
Afternoon session: Lecture Room J201
            14:00 - 15:00   (A. Gulans) The (L)APW+lo method.
            15:00 - 16:00   (Hong Guo) Computational Materials Science by RESCU-a KS-DFT method for solving thousands of atoms
            16:00 - 16:30   Coffee break
            16:30 - 17:30   (P. Pavone) "exciting" in a nutshell
            17:30 - 18:30   HANDS-ON 1 : Getting started with exciting.
            18:30 - 20:00   Banquet Dinner in Yixin Canteen 3/F益新楼三楼餐厅
            21:00 - 22:00   Extra computer time with tutors at hand.


DAY 2 MONDAY (19 November 2018)

Topic of the day: Ground State properties


Morning session: Computer Room D413
            09:00 - 10:00   (P. Pavone) Structure optimization and elastic properties
            10:00 - 11:00   (F. Caruso) Phonons and electron-phonon interactions
            11:00 - 11:30   Coffee Break
            11:30 - 12:30   (Jiawang Hong) Anharmonic lattice dynamics in advanced materials: from first-principles and inelastic scattering measurement
Afternoon session: Computer Room D413
            14:00 - 15:00   HANDS-ON 2 Structure optimization of crystals and molecules
            15:00 - 15:30   HANDS-ON 3: Elastic constants
            15:30 - 16:00   Coffee break
            16:30 - 18:30   HANDS-ON 4: Phonon properties
            18:30 - 20:00   Banquet Dinner in Yixin Canteen 3/F益新楼三楼餐厅
            21:00 - 22:00   Extra computer time with tutors at hand


DAY 3 TUESDAY (20 November 2018)

Topic of the day: Electronic excitations & Novel materials discovery


Morning session: Lecture Room J201
            09:00 - 10:00   (L. Reining) Quasi-particles in the GW method.
            10:00 - 11:00   (A. Gulans) GW in LAPW+lo
            11:00 - 11:30   Coffee break
            11:30 - 12:30   (L. Reining) Time-dependent density-functional theory.
Afternoon session: Lecture Room J201
            14:00 - 15:00   (M. Scheffler) An introduction to the NOMAD Project.
            15:00 - 16:00   (C. Draxl) The NOMAD encycolpedia and visualization tools.
            16:00 - 16:30   Coffee break
            16:30 - 17:30   (Tongyi Zhang)
            17:30 - 18:30   (S. Lubeck) Numerical-error estimates for the DFT calculations and materials databases.
            18:30 - 20:00   Banquet Dinner in Yixin Canteen 3/F益新楼三楼餐厅
            21:00 - 22:00   Extra computer time with tutors at hand


DAY 4 WEDNESDAY (21 November 2018)

Topic of the day: Electronic excitations & Novel materials discovery


Morning session: Computer Room D413
            09:00 - 10:00   (C. Draxl) Theory of Optical and Core-level Spectroscopy
            10:00 - 11:00   HANDS-ON 5 : Kohn-Sham and quasi-particle electronic band structure
            11:00 - 11:30   Coffe break
            11:30 - 12:30   HANDS-ON 6 : Excitations in crystals with TDDFT
Afternoon session: Computer Room D413
            14:00 - 15:00   (M. Troppenz) NOMAD analytic toolkit and the cluster expansion method
            15:00 - 16:00   HANDS-ON 7 : NOMAD tutorials
            16:00 - 16:30   Coffee break
            16:30 - 18:30   HANDS-ON 8 : Cluster expansion with CELL
            18:30 - 20:00   Banquet Dinner in Yixin Canteen 3/F益新楼三楼餐厅
            21:00 - 22:00   Extra computer time with tutors at hand


DAY 5 THURSDAY (22 November 2018)

Topic of the day: Theoretical spectroscopy


Morning session: Lecture Room J201
            09:00 - 10:00   (C. Vorwerk) Theoretical Optical and Core Spectroscopy in Practice
            10:00 - 11:00   (Hong Jiang) Towards first-principles approaches to strongly correlated materials
            11:00 - 11:30   Coffee break
            11:30 - 12:30   (A. Stroppa) Magneto-optical Kerr Effect (MOKE) and Second-Harmonic generation (SHG)
Afternoon session: Computer Room D413
            14:00 - 15:30   HANDS-ON 9: Excited states using the Bethe-Salpeter equation
            15:30 - 16:00   Coffee break
            16:00 - 17:00   HANDS-ON 10: X-ray absorption spectra
            17:00 - 18:00   HANDS-ON 11: MOKE and SHG with exciting
            18:00 - 19:00   Dinner Yixin Canteen 3/F益新楼三楼餐厅


***********************************************************************************************************************







致谢Acknowledgements:



ICQMS

Renlab