Phosphorene oxides: Bandgap engineering of phosphorene by oxidation

10.1103/PhysRevB.91.085407Physical Review B - Condensed Matter and Materials Physics91

Optical conductivity renormalization of graphene on SrTiO3 due to resonant excitonic effects mediated by Ti 3d orbitals

10.1103/PhysRevB.91.035424Physical Review B - Condensed Matter and Materials Physics91

Modulation of New Excitons in Transition Metal Dichalcogenide-Perovskite Oxide System

10.1002/advs.201900446Advanced Science612190044

Photoinduced metastable dd-exciton-driven metal-insulator transitions in quasi-one-dimensional transition metal oxides

10.1038/s42005-020-00451-wCommunications Physics3120

Tunable and low-loss correlated plasmons in Mott-like insulating oxides

10.1038/ncomms15271Nature Communications81527

Quantitative molecular orbital energies within a G0W0 approximation

Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4) diamino-benzene -- and compare with experiments. We examine the dependence of the IP on the number of unoccupied states used to build the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot $G_0W_0$ approach can be very accurate for calculating addition/removal energies of small organic molecules. Our results indicate that a sufficient dielectric function kinetic energy cutoff may be the limiting step for a wide application of $G_0W_0$ to larger organic systems