Workshop Program
Program Schedule:
Summer school material will be uploaded step by step into the program. Please check back occasionally. The booklet with program, abstracts, and information can be downloaded here: PDF Please note: The program has been adapted and now differs from the version given in the booklet. The online program (below) is the one you should trust.
Dear poster presenter, most of you have submitted an abstract for a poster and we look forward to actually seeing them! Recommended size is A0, i.e. 841 mm wide and 1190 mm high (portrait orientation). We will also inform soon about the poster parade on the first day. Posters are supposed to be up during the first week.
| Monday, July 30: Basic Formalism of DFT | ||
|---|---|---|
| 14:00 - 14:15 | The organizers | Introductory remarks |
| 14:15 - 15:15 | Weitao Yang | Electronic structure theory overview and Intro to DFT (PDF) |
| 15:15 - 15:45 | Coffee Break | |
| 15:45 - 16:45 | Weitao Yang | Insight into DFT (PDF) |
| 16:45 - 18:30 | Poster Parade | |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Poster Session | |
| Tuesday, July 31: Implementing DFT | ||
| 09:00 - 10:00 | Weitao Yang | Recent developments of xc functionals for large systems (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Volker Blum | DFT in practice I (PDF) |
| 11:30 - 12:30 | Lixin He | DFT in practice II (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:30 | Henrik Kowalski | Tutorial 1: The basics of electronic structure theory (molecules and clusters) (Instructions) (Presentation) (Files) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 20:30 | Marcel Langer and Florian Knoop | A brief introduction to Python (Basic Tricks) (Py4Sci) (Python Basics) |
| 20:30 - 22:00 | Extra computer time with tutors at hand | |
| Wednesday, August 1: Periodic Systems | ||
| 09:00 - 10:00 | Sergey Levchenko | Periodic system (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Hua Wu | Plane waves and pseudopotentials |
| 11:30 - 12:30 | Suhuai Wei | The linearized augmented plane wave (LAPW) method (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:30 | Victor Yu and Ruyi Song | Tutorial 2: The basics of electronic structure theory (periodic systems) (Instructions) (Presentation) (Files) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Thursday, August 2: Accuracy and structure searching | ||
| 09:00 - 10:00 | Igor Ying Zhang | Advanced quantum-chemistry methods for solids (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Xinguo Ren | Random-phase approximation and beyond for materials: concepts, practice, and future perspectives (PDF) |
| 11:30 - 12:30 | Yiqin Gao | Enhanced sampling methods (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 14:45 | Carsten Baldauf | Molecular Structure Search (PDF) |
| 15:00 - 18:30 | Dmitrii Maksimov | Tutorial 3: Searching conformational space (Instructions) (Presentation) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Friday, August 3: First-principles molecular dynamics | ||
| 09:00 - 10:00 | Xinzheng Li | The basics of ab initio molecular dynamics (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Xinzheng Li | Nuclear quantum effects (for slides see talk above) |
| 11:30 - 12:30 | Sheng Meng | Non-adiabatic molecular dynamics (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:30 | Nathaniel Raimbault | Tutorial 4: Ab initio molecular dynamics (Instructions) (Files) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Poster session | |
| Saturday, August 4: Excursion | ||
| 8:30 | Departure for the Excursion | |
| Sunday, August 5: Weekend Research Project | ||
| 9:30 - 12:30 | Linfeng Zhang, Han Wang | Weekend tutorial: DeePMD (Slides) (Manual) (Hands-on) (Example) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:00 | Extra computer time with tutors at hand | |
| Monday, August 6: Properties of real materials | ||
| 09:00 - 10:00 | Luca Ghiringhelli | Ab initio statistical mechanics (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Mie Andersen | Multi-scale simulation methods (PDF) |
| 11:30 - 12:30 | Sergey Levchenko | Ab initio Thermodynamics (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 15:00 | Santiago Rigamonti | Cluster expansion (PDF) |
| 15:00 - 18:30 | Santiago Rigamonti | Tutorial 5: Cluster expansion (Instructions) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Tuesday, August 7: Excited States | ||
| 09:00 - 10:30 | Patrick Rinke | The GW approximation for single particle energies (PDF) |
| 10:30 - 11:00 | Coffee Break | |
| 11:00 - 12:30 | Hong Jiang | TD-DFT and Bethe-Salpeter equation for excitonic effects (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:00 | Dorothea Golze | Tutorial 6: Excited states and spectroscopy (Slides) (Instructions) (Files) |
| 18:30 - 20:00 | Banquet | |
| Wednesday, August 8: Transport and catalysis | ||
| 09:00 - 10:00 | Weixue Li | Molecular simulation for catalysis (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Wei Liu | Van der Waals interactions and selectivity in catalytic systems (PDF) |
| 11:30 - 12:30 | Christian Carbogno | Electron-phonon coupling and heat transport (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:30 | Florian Knoop | Tutorial 7: Phonons, lattice, expansion, and band-gap renormalization (Slide) (Instructions) (Files) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Thursday, August 9: Materials discovery | ||
| 09:00 - 10:30 | Matthias Rupp | Machine Learning for Ab Initio Simulations (PDF) |
| 10:30 - 11:00 | Coffee Break | |
| 11:00 - 12:30 | Luca Ghiringhelli | Big-data analytics (PDF) |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 18:30 | Emre Ahmetcik, Luca Ghiringhelli, Marcel Langer, Matthias Rupp | Tutorial 8: Machine Learning for Ab Initio Simulations and Big-Data Analytics (Big-Data Slides) |
| 18:30 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Friday, August 10: Accuracy and real-life applications | ||
| 09:00 - 10:00 | Dario Alfe | The quantum Monte-Carlo method (PDF) |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Xiaodong Wen | Fischer-Tropsch Synthesis in Synfuels China: from Theory to Practice |
| 11:30 - 12:30 | Matthias Scheffler | Novel Materials Discovery from Big-Data Analytics (PDF) |
| 12:30 | Lunch and end of workshop | |
For reference, the program and tutorials offered at past hands-on workshops can be found at the following links:
Hands-On workshop 2017 in Berlin
Hands-On workshop 2016 in Isfahan
Hands-On workshop 2015 in Berlin
Hands-On workshop 2014 in Los Angeles
Hands-On workshop 2013 in Trieste
Hands-On workshop 2011 in Berlin
Page last modified on August 10, 2018, at 05:57 AM EST