Topics covered (may be subject to changes):
It will cost 250 EUR to participate, paid in advance. This will cover lunches, coffee breaks and the conference dinner. All other expenses are your own responsibility (accommodation, flights, etc.). One can sign up here.
The schools material is based on this repository.
Previous schools have lectures hosted here.
During the day we will provide lunch (all 5 days), coffee/tea and some sweets.
| Monday 9th November | |
|---|---|
| 12:00-13:00 | Registration + lunch (covered by fee) |
| 13:00-14:00 | Theory 1: Non-equilibrium Green function theory |
| 14:00-15:00 | Tutorial 1: Tight-binding and TBtrans [TB_01, TB_02, TB_03] |
| 15:00-15:30 | Break |
| 15:30-17:00 | Tutorial 1 continued [optionally: TB_04] |
| Tuesday 10th November | |
| 09:00-09:30 | Shotgun presentations 1 min per participant (1 or 2 slides MAX) |
| 09:30-10:00 | Theory 2: Non-equilibrium Green function theory |
| 10:00-12:00 | Tutorial 2: TranSIESTA calculations [TS_1, TS_2, optionally TS_03] |
| 12:00-13:00 | Lunch (covered by fee) |
| 13:00-15:00 | Tutorial 3: Integrating machine learning into electronic-structure workflows (Dr. Pol Febrer) |
| 15:00-15:30 | Break |
| 15:30-17:00 | Tutorial 4: Machine learning using DeepSCF (Dr. Ryong-Gyu Lee) |
| 18:30 | Conference dinner (covered by fee) at Madklubben in Lyngby |
| Wednesday 11th November | |
| 09:00-09:30 | Theory 3: NEGF for N-electrode calculations |
| 09:30-10:00 | Tutorial 5: Tight-binding and TBtrans N-electrode [TB_06] |
| 10:00-10:30 | Tutorial 6: TranSIESTA calculations for N-electrodes [TS_04] |
| 10:45-11:00 | Break |
| 11:00-12:00 | Tutorial 7: TBtrans + TranSIESTA calculations [TB_07 / TS_05] |
| 12:00-13:00 | Lunch (covered by fee) |
| 13:00-14:00 | Molecular-engineered nanoporous graphenes: A Quantum-transport case study (Dr. Isaac Alcón) |
| 14:00-15:00 | Tutorial 8: Siesta analysis [S_01, S_02] |
| 15:00-15:30 | Break |
| 15:30-17:00 | Tutorial 9: Orbital extraction of tight binding parameters (Dr. Alan Morales, PhD. Niels-Gabriel Gaillard) |
| Thursday 12th November | |
| 09:00-10:00 | Tutorial 10: Hubbard and extended tight-binding simulations (András Balogh) |
| 10:00-10:30 | Break |
| 10:30-12:00 | Tutorial 10: Continuation, optionally [TB_05, TB_09] |
| 12:00-13:00 | Lunch (covered by fee) |
| 13:00-15:00 | Tutorial 11: Real space self-energies (Dr. Alan Morales and Niels-Gabriel Gaillard) |
| 15:00-15:30 | Break |
| 15:30-17:00 | Tutorial 11: Continuation |
| Friday 13th November | |
| 09:00-10:00 | Participant requested examples and/or future of sisl/Siesta |
| 10:00-10:30 | Break |
| 10:30-12:00 | Comments, remarks and wrap-up: Recap important points of calculation setups |
| 12:00 | Lunch (covered by fee); and thank you and hope to see you again |
Please sign up here. The cost of 250 EUR is to be paid once we have confirmed your participation.
Students are expected to have some experience with DFT codes and condensed matter physics at an introductory level.
Welcome to all participants. We look forward to welcoming you at DTU.
We expect you all to share a 1-2 slide deck with your research and hope you’ll engage with each other with curiosity and respect for our different perspectives on research.
We hope that new collaborations and ideas will flourish in this gathering!
For public transportation, please read this page for general information.
That page has a link to a travel planner, however, usually
www.rejseplanen.dk
has more flexibility. Alernatively, Google Maps is also very reliable for public
transportation.
Also, if you can, please use the rejsekort APP which
enables easy purchase of tickets using your phone. Be sure to purchase the ticket BEFORE entering any
transportation method.
These end-points are close to the venue (max 10 min walk):
Any GPS will easily get you to the venue (see exact place below).
The school is taking place at the Technical University of Denmark, Lyngby, in building 358. You can find the location on Google Maps here. Note, the light-rail stops very close to the venue (Akademivej - DTU (Letbane)). Once you enter the main entrance, turn left and continue down the hall to the end of the building (pretty long!).
We expect students to come with their own laptops with a functional Linux or Mac operating system. Windows users may use WSL to get a Linux system.
To be ready for the workshop, please download this bash script, then follow these steps:
Installation of sisl and siesta:
bash install_tutorial.sh install
This will install the applications needed during the school.
Simply follow the instructions and ensure you read when it prompts you to. It says
where the folders will be located etc.
The tutorials will be installed in ~/TBT-TS-sisl-workshop using the Miniforge3
installer.
Download of the tutorial files. If there are updates to the tutorials, simply run this:
bash install_tutorial.sh download
and it will (re-)download the tutorials.
If executed subsequently with updated tutorial files it may result in new tutorial files that may be mixed with non-updated ones. So you’ll have to extract the content in separate folders and move data around. This shouldn’t pose any real issues, but be prepared as we might want to fix issues or update tutorials when we discover errors.
Update the script, if at any point we find problems with the installation script, you’ll be asked to update it. Execute the following command:
bash install_tutorial.sh update
We will be using Jupyter Lab for doing the exercises, since they are normal Jupyter notebooks, you are free to use whatever editor you wish.
Once you have downloaded the tutorials (step 2), you need to extract them. Do this (once!):
cd ~/TBT-TS-sisl-workshop
tar xfz tarball/sisl-TBT-TS.tar.gz
Whenever any tutorial is to be done, open them by the following:
cd ~/TBT-TS-sisl-workshop
source setup.sh
jupyter lab tutorial.ipynb
which enables a navigation on the files and folders using the Jupyter Lab interface.
If you have questions related to the payment details, please contact jslno <at> dtu.dk.
For other questions, please do not hesitate to bring them up on the sisl Discord channel.
We encourage users to stay around the community at that channel.