Computational Lab 3
Periodic Boundary Conditions-Local Optimization of Bulk Gold and Gold surfaces with DFT
Most chemical system are much larger than a few hundred atoms (the size of nanoparticles). As the system size increases, the computation time to model all atoms within the chemical system increases exponentially. To deal with this problem, we approximately simulate an infinite material by using periodic boundary conditions. In this lab, you will learn how to do local optimization of materials larger than a few hundred atoms. For these systems, we assume the system is infinitely large.
First you will learn how to find optimal lattice constants for a bulk material (infinite in x, y and z direction). Then, you will learn how to convert this materials into a slab where the material is infinite in two dimensions and exposed to vacuum in the third dimension. With slabs, we can calculate binding energies of species on the surface exposed to vacuum.
To get started on lab 3 you need a copy of the working directories for this lab located at the following location: /home/fri/lab_files_2022/lab3. Once you copy over this directory to your home folder, go into this directory.
This lab contains the following parts:
Part 1: Simulating a Bulk Material - Determining Lattice Constants
Part 2: Comparing bulk structures
Part 3: Creating a Slab
Part 4: Calculating Binding Energies
Part 5: Effect of binding sites?
With the above results, answer the following questions:
Questions