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Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials,…
Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Quasiparticle Interference (QPI) imaging is a powerful tool for the study of the low energy electronic structure of quantum materials. However, the measurement of QPI by scanning tunneling microscopy (STM) is restricted to surfaces and is…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
A physical system exposes to us in a real space, while its description often refers to its reciprocal momentum space. A connection between them can be established by exploring patterns of quasiparticles interference (QPI), which is…
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…
High Q phase gradient metasurfaces are becoming promising elements for revolutionizing light manipulation but near-field coupling typically forces a trade-off between quality factor and resolution. Here, we show a strategy for not just…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
Experimental insight into the elementary processes underlying charge transfer across interfaces has blossomed with the wide-spread availability of ultra-high vacuum set-ups that allow the preparation and characterization of solid surfaces…
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 insulators deviate on average by 0.2 eV (~ 5 %) from the…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Hybrid organic/inorganic-semiconductor systems have important applications in both molecular electronics and in photo-responsive materials. The characterization of the interface and of the electronic excited-states of these hybrid systems…