Abstract
The many-body perturbation theory methods based on the GW approximation and the Bethe-Salpeter equation (BSE) provide a first-principles route to modeling one- and two-particle excitations in a variety of bulk and molecular systems. This chapter reviews the current status of GW-BSE methods in the context of confined systems. We describe methods for basis set convergence, which allow sufficient numerical precision for accurate benchmarking of GW and BSE theory and study various theoretical approximations within GW. The differences in various flavors of GW and GW-BSE, including perturbative, self-consistent, and vertex-corrected implementations, are compared in the context of benchmark sets of sp-bonded aromatic molecules and Group IB and IIB transition metal atoms and ions with filled d shells.
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Acknowledgments
This work was supported by the US Department of Energy Grant No. DE-SC0017824 and by the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231, for computational resources.
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Hung, L., Öğüt, S. (2020). Modeling Excited States of Confined Systems. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_96
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