I hope you are doing well. I am new to VASP, and my project is "Optical properties of 2D materials on VASP" but I have no idea how to run a simple calculation with VASP. I will be very thankful if someone guides me. Thank you so much.
Due to the enhanced coulomb interaction and the quantum confinement effect in the two-dimensional limit, the optical properties should be investigated with the GW+BSE method.
The practical calculation flow is the following if you are considering using VASP
- Perform a ground state DFT or hybrid calculation.
- Based on previous converged charge density and wavefunction, increasing the number of unoccupied orbitals to generate new charge density and wavefunction. (
# of atoms*[100-200])
- Preform a GW calculation (keeping orbitals fixed) and calculate the quasiparticle energies and screened Coulomb kernel. (Keep the
- Perform BSE calculation (the dielectric function will be written in
Related research paper on the optical properties of two-dimensional materials using GW+BSE implemented in VASP.
The VASP manual is always the first resource to check, you can find it here. As a beginner, following "Getting Started" should help you greatly, from how to install the code, some details of the background theory, and how to run simple calculations.