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.
• Inelastic transport.
• Single contacts by removal of periodic images.
• Modelling of extremely large systems with DFT precision.

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.

Course material

The schools material is based on this repository.

Previous schools have lectures hosted here.

Tentative program

Monday 13th November

12:00-13:00Registration + lunch (bring your own lunch!)

13:00-15:00Theory 1: Non-equilibrium Green function theory

15:00-15:30Coffee and cake

15:30-17:00Tutorial 1: Tight-binding and TBtrans

Tuesday 14th November

09:00-09:45Shotgun presentations 1 min per participant (1 or 2 slides MAX)

09:45-10:00Break

10:00-12:00Theory 2: Non-equilibrium Green function theory

12:00-13:00Lunch (sanchwich covered by fee)

13:00-15:00Tutorial 2: Tight-binding and TBtrans

15:00-15:30Break

15:30-17:00Tutorial 3: Tight-binding and TBtrans N-electrode

18:00Conference dinner (likely in Lyngby, covered by fee)

Wednesday 15th November

09:00-09:30Theory 3: NEGF for N-electrode calculations

09:00-10:00Tutorial 4: TranSIESTA calculations for N-electrodes

10:00-10:30Break

10:30-12:00Tutorial 4: Continuing tutorials

12:00-13:00Lunch (sanchwich covered by fee)

13:00-15:00Theory 4: Thomas Frederiksen (DiPC, Spain)/Sofia Sanz (DTU)

15:00-15:30Break

15:30-17:00Tutorial 5: Hubbard

Thursday 16th November

09:00-10:00Tutorial 6: DFT -> TB -> Large scale tight-binding (Gaetano Calogero, CNR-IMM, Italy)

10:00-10:30Break

10:30-12:00Tutorial 6: Continuation

12:00-13:00Lunch (sandwich covered by fee)

13:00-15:00Tutorial 7: Bilayer graphene + NPG (Xabier de Cerio, DiPC, Spain)

15:00-15:30Break

15:30-17:00Tutorial 7: Continuation

Friday 17th November

09:00-10:00Tutorial 8: Real space self-energies

10:00-10:30Break

10:30-12:00Comments, remarks and wrap-up: Recap important points of calculation setups

12:00Thank you and goodbye

Registration

Please sign up here. The cost of ~200 EUR is to be paid upon registration.

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 for details.

Contact

If questions arise, please do not hesitate to bring them up on the sisl Discord channel. We encourage users to stay around the community at that channel.