相关论文: \textit{Ab initio} \textit{GW}-BSE theory of optic…

Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…

We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…

Like adiabatic time-dependent density-functional theory (TD-DFT), the Bethe-Salpeter equation (BSE) formalism of many-body perturbation theory, in its static approximation, is "blind" to double (and higher) excitations, which are…

Excitonic effects in optical spectra and electron-hole pair excitations are described by solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of excited electron-hole pairs. Although for the computation…

The optical properties of bulk ZrSiS nodal-line semimetal are theoretically studied within a many-body formalism. The G0W0 bands are similar to those calculated within the density functional theory, except near the {\Gamma} point; in…

In this paper, we have developed a theory describing surface exciton polariton (SEPs) that accounts for the spatial dispersion of the dielectric constant connected with exciton momentum. Due to strong coupling between light and bulk…

We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that…

The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…

We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…

First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…

Magneto-optics of low dimensional semiconductors, such as monolayer transition metal dichalcogenides, offers a vast playground for exploring complex quantum phenomena. However, current ab initio approaches fail to capture important…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

We study the coherent light-matter interactions of GaAs quantum wells associated with excitons, biexcitons and many-body effects. For most polarization configurations, excitonic features dominate the phase-resolved two-dimensional…

Localized electron states induced by various disorders,including defects and impurities,usually exist in solids.Their optical properties,especially their luminescence properties,are of both scientific and technological significance.But a…

The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and…

Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…

We develop a quantum many-body theory of the Bose-Hubbard model based on the canonical quantization of the action derived from a Gutzwiller mean-field ansatz. Our theory is a systematic generalization of the Bogoliubov theory of…

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…

Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…