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.
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.
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.