Optical Response

In this series of linked tutorials we will show how to use TDDFT to calculate the optical absorption of molecules using different methods implemented in Octopus. These tutorials assume that you are already familiar with using Octopus. If that is not the case, start first with the Octopus basics tutorials.

• Lesson 1: Optical spectra from time-propagation — Absorption spectrum of a molecule from the explicit solution of the time-dependent Kohn-Sham equations: methane

• Lesson 2: Convergence of the optical spectra — Convergence study of the spectrum with respect to the grid parameters.

• Lesson 3: Optical spectra from casida — Calculate the absorption spectrum of methane using Casida’s equations

• Lesson 4: Optical spectra from sternheimer — Calculate optical spectra in the frequency domain from linear response.

• Lesson 5: Triplet excitations — Calculate triplet excitations for methane with time-propagation and Casida methods.

• Lesson 6: Use of symmetries in optical spectra from time-propagation — Reduce the number of time-propagations required to compute the absorption cross-section.