# TranSIESTA School 2023 ## Technical University of Denmark, 13th - 17th November 2023 Topics covered (may be subject to changes): * Usage of TranSIESTA/TBtrans and sisl. * Correlated systems and the mean field Hubbard model. * Single contacts by removal of periodic images. * Modelling of extremely large systems with DFT precision. * Manipulation of Hamiltonians by merging and creating real-space plots. It will cost ~200 EUR (1.500 DKK) to participate, paid in advance. This will cover lunches, coffee breaks and the conference dinner. One can sign up [here](https://www.conferencemanager.dk/invitation-workshoptoolsforelectiontransport). ### Course material The schools material is based on [this repository](https://github.com/zerothi/ts-tbt-sisl-tutorial). Previous schools have lectures hosted [here](https://www.youtube.com/channel/UCyi1DHDq2RGnN-Vaigq5lTA/videos?view=0&sort=da&flow=grid). The lectures will be recorded and uploaded for future retrieval. All material will be released *after* the workshop has ended. It will be released [here](https://github.com/zerothi/ts-tbt-sisl-tutorial/releases/tag/v2023.11) (link not working until after). ### Tentative program
Monday 13th 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_1, TB_2, TB_3]
15:00-15:30 Break
15:30-17:00 Tutorial 1 continued
Tuesday 14th November
09:00-09:45 Shotgun presentations 1 min per participant (1 or 2 slides MAX)
09:45-10:15 Break, engage with peers
10:15-11:00 Theory 2: Non-equilibrium Green function theory
11:00-12:00 Tutorial 2+3: TranSIESTA calculations [TS_1, TS_2, optionally TS_3]
12:00-13:00 Lunch (covered by fee)
13:00-15:00 Tutorial 2+3: continued
15:00-15:30 Break
15:30-17:00 Tutorial 2+3: Tight-binding and TBtrans [TB_4, TB_5, optionally TB_9, A_1]
20:00 Conference dinner in Lyngby at Madklubben (covered by fee)
Wednesday 15th November
09:00-09:30 Theory 3: NEGF for N-electrode calculations
09:30-10:00 Tutorial 4: Tight-binding and TBtrans N-electrode [TB_6]
10:00-10:30 Tutorial 4: TranSIESTA calculations for N-electrodes [TS_4]
10:45-11:00 Break
11:00-12:00 Tutorial 4: TBtrans + TranSIESTA calculations [TB_7 (can be skipped if you want deeper understanding of the other exercises), optionally TS_5]
12:00-13:00 Lunch (covered by fee)
13:00-15:00 Theory 4 + Tutorial 5: Sofia Sanz (DTU)/Thomas Frederiksen (DiPC, Spain) Hubbard
15:00-15:30 Break
15:30-17:00 Tutorial 6: Real space self-energies [TB_8]
Thursday 16th November
09:00-10:00 Tutorial 7: DFT -> TB -> Large scale tight-binding Gaetano Calogero, CNR-IMM, Italy/Isaac Alcon, ICN2, Spain
10:00-10:30 Break
10:30-12:00 Tutorial 7: Continuation
12:00-13:00 Lunch (covered by fee)
13:00-15:00 Tutorial 8: Real space quantities (LDOS) and merging of Hamiltonians Xabier de Cerio, DiPC, Spain
15:00-15:30 Break
15:30-17:00 Tutorial 8: Continuation
Friday 17th November
09:00-10:00 To be determined
10:00-10:30 Break
10:30-12:00 Comments, remarks and wrap-up: Recap important points of calculation setups
12:00Lunch (covered by fee); and thank you and see you again
### Registration Registration has ended. The workshop is full. ### Preparation training Students may join the SIESTA school before this for better understanding and a greater in-depth knowlegde of the SIESTA method, see [here](../SIESTA_School-2023) for details. Students are expected to have some experience with DFT codes and condensed matter physics at an introductory level. ### Computer requirements We expect students to come with their own laptops with a functional Linux or Mac operating system. Windows users may use [WSL](https://learn.microsoft.com/en-us/windows/wsl/install) to get a Linux system. ### Contact If questions arise, please do not hesitate to bring them up on the [sisl Discord channel](https://discord.gg/5XnFXFdkv2). We encourage users to stay around the community at that channel.