相关论文: Core-hole excitations using the projector augmente…
The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In…
Bethe-Salpeter equation (BSE) in the self-consistent Hartree-Fock (HF) basis is often used for describing complex many-body effects in material science applications. Its exact solution on the real-frequency axis at finite temperature for…
The Bethe-Salpeter equation (BSE) that results from the GW approximation to the self-energy is a frequency-dependent (nonlinear) eigenvalue problem due to the dynamically screened Coulomb interaction between electrons and holes. The…
We study the optical properties of the Ruddlesden-Popper series of iridates Sr$_{n+1}$Ir$_n$O$_{3n+1}$ ($n$=1, 2 and $\infty$) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle (QP) energies and screened interactions $W$…
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high…
We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level \textit{ab-initio} methods, we show that the decoherence caused by the electronic decay and the nuclear…
Configuration of three different concave silver core-shell nanoresonators was numerically optimized to enhance the excitation and emission of embedded silicon vacancy (SiV) diamond color centers simultaneously. According to the tradeoff…
Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
We solve the Bethe-Salpeter equation (BSE) for a system of a heavy quark-antiquark pair interacting with a Poincare invariant generalization of screened linear confining potential. In order to get reliable description the Lorentz scalar…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
We develop a technique based on density functional theory and the projector augmented wave method in order to obtain the x-ray absorption cross section at a general edge, both in the electric dipole and quadrupole approximations. The method…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting point provides a robust quasiparticle…
An ab initio approach is presented for studying the collective excitations in excitonic insulators, charge/spin density waves and superconductors. We derive the Bethe-Salpeter-Equation for the particle-hole excitations in the quasiparticle…
The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to…
A method to achieve High-Brightness Self-Amplified Spontaneous Emission (HB-SASE) in the Free Electron Laser (FEL) is described. The method uses repeated non-equal electron beam delays to de-localise the collective FEL interaction and break…