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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… Click to show full abstract
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. GRAPHICAL ABSTRACT
Journal Title: Molecular Physics
Year Published: 2020
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