VASP Forum

I would like to calculate the visible spectrum of a molecule adsorbed on a metal slab. Can you give me any insights or references on how VASP can be used in this way?
Thank you

Dear KWH,

I recommend beginning with a conventional density‑functional calculation of the optical properties using the LOPTICS option. This approach will provide a preliminary estimate of the system’s macroscopic dielectric function, from which you can extract the optical spectrum. To obtain a more accurate dielectric function, you may subsequently employ time-dependent density functional theory or, resources permitting, solve the Bethe-Salpeter equation (BSE).

Following tutorials sketch how to use LOPTICS and solve the BSE:

• Frequency dependent dielectric response

• BSE tutorial