4_Create

Setting up calculations for arbitary materials (4_Create)

Here we will learn how to set-up and run calculations for arbitary materials, knowing only the basic structure. These lessons make use of the previous tutorials, so are quite advanced.

Purpose

1. Design a molecule from scratch and compute its electronic properties.
2. Use modern databases and tools to design and compute a difficult crystalline material.

Running the exercise

1. Run the exercises in the folder 0_Molecule.
2. Run the exercises in the folder 1_Crystal.