Related papers: Dielectric embedding GW for weakly coupled molecul…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
The $GW$ approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the $GW$ approximation can be overcome by adding the so-called…
From a mathematical perspective, the extraordinary properties of metamaterials are often reflected in the coefficients of the governing partial differential equations (PDEs). These coefficients may fall outside the assumptions of classical…
A prototypical organic photovoltaic material is a heterojunction composed of the blend of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C$_{61}$-butyric acid methyl ester (PCBM). Microscopic understanding of the energy…
We present a systematic study of the variables affecting the electronic and optical properties of two-dimensional(2D) crystals within \textit{ab initio} GW and GW plus Bethe Salpeter Equation (GW-BSE) calculations. As a prototypical 2D…
Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show…
We demonstrate an unexpectedly strong surface-plasmonic absorption at the interface of silver and high-index dielectrics based on electron and photon spectroscopy. The measured bandwidth and intensity of absorption deviate significantly…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
Traditional time-domain discontinuous Galerkin (DG) methods result in large storage costs at high orders of approximation due to the storage of dense elemental matrices. In this work, we propose a weight-adjusted DG (WADG) methods for…
A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…
Immersed boundary methods are high-order accurate computational tools used to model geometrically complex problems in computational mechanics. While traditional finite element methods require the construction of high-quality boundary-fitted…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
We present a robust immersed boundary (IB) method for high density ratio multiphase flows that is capable of modeling complex wave-structure interaction (WSI) problems arising in marine and coastal engineering applications. The IB/WSI…
This study examines how the GW approximation, one of the techniques covered by Green's functions and on many-body approximations (GFMBA), fares compared to the treatment of the Hubbard model solved using an exact diagonalization (ED)…
In the forthcoming years, the study of the fundamental interactions between gravitational waves (GWs) and matter will be crucial in order to understand what the new generations of GWs detectors will tell us. We present the inverse…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…