%0 Journal Article %A Kehry, Max %A Franzke, Yannick J. %A Holzer, Christof %A Klopper, Wim %D 2020 %T Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation %U https://tandf.figshare.com/articles/journal_contribution/Quasirelativistic_two-component_core_excitations_and_polarisabilities_from_a_damped-response_formulation_of_the_Bethe_Salpeter_equation/12362210 %R 10.6084/m9.figshare.12362210.v1 %2 https://tandf.figshare.com/ndownloader/files/22782863 %K Time-dependent density-functional theory %K GW method %K spin–orbit interactions %K Bethe–Salper equation %X

A damped-response formalism in the GW approximation to the Bethe–Salpeter equation (BSE) is presented and implemented. It is based on a quasirelativistic two-component (2c) approach that includes scalar-relativistic and spin–orbit effects derived from the one-electron Dirac equation. A generalised solver, which also allows to calculate static, dynamic and damped-response polarisabilites, is discussed in detail. Throughout our implementation, the resolution-of-the-identity approximation is employed to reduce the computational effort. The performance of 2c GW-BSE is benchmarked against experimental and high-level ab initio data and compared to standard density-functional theory approaches, including modern local hybrid functionals for which a proper non-collinear kernel for Kramers-restricted systems is reported.

%I Taylor & Francis