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Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW
Thomas Olsen, Kristian S. Thygesen
We investigate various approximations to the correlation energy of a H molecule in the dissociation limit, where the ground state is poorly described by a single Slater determi…
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS
Falco Hüser, Thomas Olsen, Kristian S. Thygesen
We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS using a supercell…
Quasiparticle GW calculations for solids, molecules and 2D materials
Falco Hüser, Thomas Olsen, Kristian S. Thygesen
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulat…