First steps: a walk through from DFT to optical properties

In this tutorial you will learn how to calculate optical spectra using Yambo, starting from a DFT calculation and ending with a look at local field effects in the optical response.

We will use a 3D system (bulk hBN) and a 2D system (hBN sheet).

The steps are the following: <--# DFT calculation of bulk hBN with PWscf

1. Conversion from PWscf format to Yambo databases
2. Initialization
3. Overview of Yambo's command line interface
4. Input file generation and understanding the output
5. Calculation of optical absorption in hBN at the independent particle level
6. Optical absorption and energy loss in 2D BN with local field effects -->

Step 1: DFT calculation of bulk hBN and conversion to Yambo

Follow the module on Bulk material: h-BN and then return to this tutorial "First steps..." After completion, you should have a new folder called SAVE.

There is no need to complete the module on 2D BN.

Step 2: Initialization of Yambo databases

Use the SAVE folders that are already provided. For the CECAM tutorial, do:

$ cp /tutoadmin/BN.tar .
$ tar -xvf BN.tar
$ cd YAMBO_TUTORIALS/BN/YAMBO

Now follow the module on Initialization, for both hBN and 2D-hBN, and return to this tutorial "First steps..."

Step 3: Command line interface

Here some examples

- If you are already familiar with Yambo, you can look at the technical module on Command_line_options, and return here.

Step 4: Input and output files

Here some examples

- If you are already familiar with Yambo, you can look at the technical module on Input_file_generation, and return here.

Step 5: Optical absorption in hBN

Follow the module on RPA/IP for 2D BN and return to this tutorial "First steps..."

Step 6: Optical absorption in 2D BN

Follow the module on Local fields for 2D BN and return to this tutorial "First steps..."