Related papers: First-principles GW-BSE excitations in organic mol…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
We propose a protocol to probe the ultrafast evolution and dephasing of coherent electronic excitation in molecules in the time domain by the intrinsic streaking field generated by the molecule itself. Coherent electronic motion in the…
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…
We study the optical absorption spectra of small Ag_n (n=2,4,6,8) clusters using the Bethe-Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations are based on an effective core potential…
We analyze the photo-excitation of atoms with a single valence electron by cylindrically polarized Laguerre-Gaussian beams. Theoretical analysis is performed within the framework of first-order perturbation theory and by expanding the…
The Bethe-Salpeter Equation (BSE) is the workhorse method to study excitons in materials. The BSE Hamiltonian size, which depends on how many valence-to-conduction band transitions are considered, needs to be chosen to be sufficiently large…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
We present a new approach for calculating electromagnetic excitation of nuclei as well as probabilities of emission and distributions of neutrons from decays of excited nuclear systems for ultrarelativistic, ultraperipheral heavy ion…
As is known, an elementary excitation of a many-particle system with boundaries is not characterized by a definite momentum. We obtain the formula for the quasimomentum of an elementary excitation for a one-dimensional system of $N$…
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…
The Gamma Factory (GF) initiative aims at the construction of a unique experimental tool exploiting resonant interaction of light with ultra-relativistic partially stripped ions (PSI) stored in circular accelerators at CERN. Resonant…
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
The advent of powerful laser sources has made it possible to observe a relatively large cross section of the excited state of Hydrogen atom. This is due to the effect of joint collisions of a linearly polarized $N$-photon and high-energy…
We use a network of molecularly linked gold nanoparticles (NPSAN: nanoparticles self-assembled network) to demonstrate the electrical detection (conductance variation) of a plasmon-induced isomerization (PII) of azobenzene derivatives…
Within the framework of independent particle approximation, the optical activity tensor of solids is formulated as from different contributions: the magnetic dipole, electric quadrupole, and band dispersion terms. The first two terms have…
We present an ab-initio real-time-based computational approach to study nonlinear optical properties in condensed matter systems that is especially suitable for crystalline solids and periodic nanostructures. The equations of motion and the…
Electron-phonon and exciton-phonon interactions in nanoclusters are formulated and computed under the framework of GW-BSE (Bethe-Salpeter equation) approach. The phonon effect is modeled with the two-particle representation for the first…
Calculations of molecular spectral properties, like photodissociation rates and absorption bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols based on the variational quantum eigensolver (VQE) are…