Hybrid density functional theory at the generalized gradient level is a successful, widely used electronic structure method for ground and excited states. Use of meta-generalized gradient approximations (MGGAs) is growing for ground states, but is uncommon in time-dependent density functional theory (TDDFT) calculations. Recently, Nazarov and Vignale1 showed that mGGAs are an accurate method to calculate excitation spectra in solids. All present implementations of MGGAs for TDDFT are, however, not gauge-invariant. Excited state properties computed with these methods are gauge-dependent, and will differ depending on the choice of gauge. Here we present a method for calculating molecular excitations using the gauge-invariant MGGA action functional. The resulting formalism is a new time-dependent current-density functional theory (TDCDFT). The first gauge-invariant results computed with MGGAs for excitation energies, and circular dirchroism spectra will be discussed. Prospects for use with non-adiabatic molecular dynamics will also be presented.1 Phys. Rev. Lett. 107  (2011), 216402

Time dependent current-density functionals for excited state dynamics

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.