Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

Abstract

The time-dependent density functional response theory method for the computation of electronic excitation spectra has been implemented in a plane-wave basis set/pseudo-potential formalism. We compare our test results for N 2 and H 2 CO to literature atomic basis set calculations and find good agreement. We also discuss some of the technical complications specific to the use of plane-wave basis sets. As an application, the thermally broadened photoabsorption spectrum of formamide at room temperature is computed by averaging over a number of vibrational configurations sampled from an ab initio molecular dynamics run and compared to experiment.