Setting up Transistor Calculations in Siesta for Scattering Region Calculation

💡 Setting up transistor and TBTRANS calculations for scattering region.

🔬 Importance of running transistor calculations on servers for optimal performance.

📝 Creating an input file for transistor scattering region calculation.

🔧 Setting up the scheduled reason and input files for the electrode calculations.

📁 Importance of the FDF file for the scattering region calculation.

🔬 Modifying the structure of the device and setting up the unit cell for the scattering region calculation.

📝 The video discusses the input parameters required for a scattering region calculation.

⚛️ The lattice vectors, chemical species, and atomic coordinates need to be specified.

🔧 Other parameters such as basis size, mesh cutoff, functionals, and convergence criteria also need to be defined.

💡 The most important parameter to consider in the calculations is the TAS voltage, which should be initially set to zero electron volts and can be adjusted as needed.

🔌 It is crucial to specify the left and right electrodes in the calculation. If different types of materials are used, separate electrode files need to be generated and copied into the calculation folder.

🧪 The number of atoms chosen for the electrode calculation affects the system setup. In this case, 16 atoms were chosen for both the left and right electrodes.

💡 Specify buffer atoms to exclude from transistor calculation.

💻 Set up left and right electrodes with the same number of atoms.

🔬 Perform scattering region calculation from 17 to 144 atoms.

⚡ Use Siesta as the solution method for transistor calculation.

📂 Specify the path for the TSH s5 file.

⚛️ Ensure X&Y K points match between electrode and scattering calculations.

💡 The video discusses the process of performing scattering region calculations in Siesta.

📝 To perform the calculations, it is important to specify the left and right electrodes, as well as the scattering region.

⚡ The commands 'tbtrans' and 'siesta' are used for the calculations, with the voltage specified as 0.0 electron volts.

📚 The video provides instructions on setting up and running Siesta calculations for scattering region and current calculations.

⚡️ The transvestite equation is used to calculate the transport output and the TB trans output, which gives information about voltage and current.

🔧 The tutorial also mentions the use of the Siesta util folder to obtain outputs and suggests viewers comment on other modules they would like to learn about.