In this talk we will describe a novel approach to compute core-valence excited states that combines an approximate treatment of relativistic effects with variational density functional theory (DFT). We treat excited states with Orthogonality Constrained DFT (OCDFT), a <i>variational</i> <i>time-independent </i>DFT. Scalar relativistic effects are treated via a spin-free version of the Exact-Two-Component (X2C) Hamiltonian. We will show that contrary to TDDFT, X2C-OCDFT gives excellent agreement with gas-phase X-ray absorption spectra, even in the challenging case of excitations of 1s electrons.

Relativistic variational density functional theory of electronic excited states

249th National Meeting (2015)

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