VASP Forum

Hello,

I am curious to know if calculation of optical activity has been implemented in the LOPTICS? I recently came across a paper which reported calculation of optical activity using LOPTICS (see supplementary information of https://doi.org/10.1126/science.adr4713). Is this available for all users?

Kindly let me know. Thanks!

Warm regards,

Aseem Rajan Kshirsagar
Inorganic Theoretical Chemistry Unit
Rennes Institute of Chemical Sciences (ISCR, UMR 6226), CNRS
University of Rennes, France

Dear Aseem,

The LOPTICS tag is a standard feature available to all VASP users for calculating the frequency-dependent dielectric matrix of a system. This calculation is typically performed as a post-processing step following a density functional theory (DFT) calculation. It generally requires a significantly higher number of electronic bands (NBANDS) than the default setting to ensure convergence. For further technical details and implementation guidelines, please refer to the official VASP Wiki entry.

The optical activity calculations based on VASP have been implemented in the Q-optics code https://github.com/GnawX/Q-optics.