Related papers: First-principles GW-BSE excitations in organic mol…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We present an ab initio many-body theory of optical activity in solids within the GW-BSE framework. Dielectric spatial dispersion is formulated in two complementary forms: exciton envelope modulation and sum-over-exciton-states expansion.…
We consider a one-dimensional mixture of bosons and spinless fermions with contact interactions. In this system, the elementary excitations at low energies are described by four linearly dispersing modes characterized by two excitation…
The design of novel functional materials in silico is severely hampered by the lack of robust and computationally efficient methods for describing both molecular absorbance and screening on substrates. Here we employ our hybrid…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
A computational method based on a first-principles multiscale simulation has been used for calculating the optical response and the ablation threshold of an optical material irradiated with an ultrashort intense laser pulse. The method…
Helium atom is the simplest many-body electronic system provided by nature. The exact solution to the Schr\"odinger equation is known for helium ground and excited states, and represents a workbench for any many-body methodology. Here, we…
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with…
The excitation scheme is essential for single-photon sources, as it governs exciton preparation, decay dynamics, and the spectral diffusion of emitted photons. While phonon-assisted excitation has shown promise in other quantum emitter…
Progress in electron-beam spectroscopies has recently enabled the study of optical excitations with combined space, energy and time resolution in the nanometer, millielectronvolt and femtosecond domain, thus providing unique access into…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
In open quantum systems hosting excitons, dissipation mechanisms critically shape the excitonic dynamics, band-structure and topological properties. A microscopic understanding of excitons in such non-Hermitian settings demands a…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
Optical excitations in a Bose gas are demonstrated to be very sensitive to many-body effects. At low temperature the momentum relaxation is provided by momentum exchange collisions, rather than by elastic collisions. A collective excitation…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…