Workshop Program
Participants should arrive on July 13 as the program will start on Tuesday, July 14, in the morning. The last event in the schedule of the hands-on workshop will be lunch on Thursday, July 23. The conference fee covers your accommodation from July 13 to July 23 (10 nights) and essentially all meals from breakfast July 14 to lunch on July 23.
Weekend Research Project: This intended as the time when you can either try the parts of tutorials that you did not manage in time or you work on one of the micro-tutorials or cheat sheets that are listed below in the table. If you do not yet have a clear idea what you want to do, you can also just diffuse in and check if someone does something interesting and join them eventually.
Abstract and Program Booklet (updated): hands_on_workshop_2015_booklet.pdf
Program Schedule:
Tuesday, July 14: Basic Formalism of DFT |
8:45 - 9:00 | Goethe Hall | Blum/Baldauf/Scheffler | Introductory remarks |
9:00 - 10:00 | Goethe Hall | Matthias Scheffler | Electronic structure overview PDF |
10:00 - 11:00 | Goethe Hall | John Perdew | First principles and 'the functional' PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Adrienn Ruzsinszky | New functionals PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 15:00 | Goethe Hall | Ferdinand Evers | Electronic transport PDF |
15:00 - 15:30 | Meitner Hall | Coffee Break | |
15:30 - 17:30 | Goethe Hall | | Poster parade |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Meitner Hall | | Get-Together and Poster Session |
|
Wednesday, July 15: Implementing DFT |
9:00 - 10:00 | Goethe Hall | Volker Blum | The nuts and bolts of electronic structure theory: Technical foundations and numerical methods PDF |
10:00 - 11:00 | Goethe Hall | | Self Consistency Cycle, Forces, and Structure Optimization PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Arvid Ihrig | Hybrid Functionals and the Resolution of Identity PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 18:00 | Goethe Hall | | Tutorial 1: The basics of electronic structure theory Instructions and Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Goethe Hall | | Extra computer time with tutors at hand |
|
Thursday, July 16: Periodic Systems |
9:00 - 10:00 | Goethe Hall | Sergey Levchenko | Periodic Systems PDF |
10:00 - 11:00 | Goethe Hall | Chris Pickard | Plane-wave pseudopotentials and PAW PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Christoph Friedrich | (Augmented) plane waves PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 18:00 | Goethe Hall | Will Huhn | Tutorial 2: Periodic Systems Instructions and Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Goethe Hall | | Extra computer time with tutors at hand |
|
Friday, July 17: Molecular dynamics, statistical mechanics, sampling |
9:00 - 10:00 | Goethe Hall | Roland Netz | MD based statistical mechanics PDF |
10:00 - 11:00 | Goethe Hall | Luca Ghiringhelli | Ab initio MD and nuclear quantum effects PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Saswata Bhattacharya | Searching with an accuracy cascade PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 18:00 | Goethe Hall | Mateusz Marianski | Tutorial 3: Ab initio molecular dynamics Instructions and Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Goethe Hall | | Extra computer time with tutors at hand |
|
Saturday, July 18: Weekend Research Project |
10:00 - 12:30 | Goethe Hall | | Weekend research project Anharmonic vibrations: Instructions Harmonic vibrations: Instructions Constrained relaxation: Instructions Path-integral MD with i-PI and FHI-aims: Instructions; Slides; Files Using PLUMED with FHI-aims: Instructions; Slides; Files QM/MM embedding: Instructions Replica-exchange MD: Instructions; Files RPA basis-set extrapolation: Instructions Surface phase diagram: Instructions; Files Transition-state search: Instructions; Files |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 | Excursion | | |
|
Sunday, July 19: Weekend Research Project |
10:00 - 12:30 | Goethe Hall | | Weekend research project |
12:30 - 14:00 | | Lunch Break | |
14:00 - 18:00 | Goethe Hall | | Weekend research project |
18:00 - 19:00 | Restaurant | Dinner Break | |
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Monday, July 20: Validation, optoelectronics, transport |
9:00 - 10:00 | Goethe Hall | Pavel Hobza | Wave-function based methods and validation data sets |
10:00 - 11:00 | Goethe Hall | Igor Ying Zhang | Test sets and benchmark techniques for materials science PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Markus Reiher | Vibrational spectroscopy PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 15:00 | Goethe Hall | Christian Carbogno | Phonons, Electron-Phonon Coupling and Transport in Solids PDF |
15:00 - 18:00 | Goethe Hall | Christian Carbogno | Tutorial 4: Phonons, Lattice Expansion, and Band-gap Renormalization Instructions and Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Goethe Hall | | Extra computer time with tutors at hand |
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Tuesday, July 21: Electronic spectroscopy |
9:00 - 10:00 | Goethe Hall | Alexandre Tkatchenko | Van der Waals PDF |
10:00 - 11:00 | Goethe Hall | Patrick Rinke | Prediction of electronic spectra from first principles PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Chris Van de Walle | Optoelectronic Materials PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 18:00 | Goethe Hall | Patrick Rinke | Tutorial 5: Excited states Instructions Introduction Solutions Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Meitner Hall | | Get-Together and Poster Session |
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Wednesday, July 22: Navigating materials and compound space I |
9:00 - 10:00 | Goethe Hall | Fawzi Mohamed | Database infrastructure for electronic structure calculations PDF |
10:00 - 11:00 | Goethe Hall | Matthias Rupp | Statistical learning PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Gus Hart | Multiscale PDF |
12:30 - 14:00 | Restaurant | Lunch Break | |
14:00 - 18:00 | Goethe Hall | Gus Hart | Tutorial 6: Multiscale Instructions and Files |
18:00 - 19:00 | Restaurant | Dinner Break | |
19:00 - 22:00 | Goethe Hall | | Extra computer time with tutors at hand |
|
Thursday, July 23: Navigating materials and compound space II |
9:00 - 10:00 | Goethe Hall | Luca Ghiringhelli | Big data analytics in materials science PDF |
10:00 - 11:00 | Goethe Hall | Jess Wellendorff | How Electronic Structure Theory is Used in Industry PDF |
11:00 - 11:30 | Meitner Hall | Coffee Break | |
11:30 - 12:30 | Goethe Hall | Boris Kozinsky | Industrial applications of electronic structure theory |
12:30 | Restaurant | Lunch and end of workshop | |
Poster dimensions: The poster boards can accommodate posters up to a height of 143 cm and a width of 113 cm. For example, A0 portrait format should work. We do not handle poster printing.
For reference, the program and tutorials offered at past hands-on workshops can be found at the following links:
Hands-On workshop 2014 in Los Angeles
Hands-On workshop 2013 in Trieste
Hands-On workshop 2011 in Berlin