Related papers: Photoabsorption in Sodium Clusters: First Principl…
Understanding the physics of light emitter in quantum nanostructure regarding scalability, geometry, structure of the system and coupling between different degrees of freedom is important as one can improve the design and further provide…
Photodisintegration and radiative capture in the N2H, N3H, N3He, 2H2H, 2H3He, 2H4He, 3He3H, 4He3H, and 4He3He channels are studied on the basis of the corresponding two-cluster potential models. The astrophysical S factors at low energies…
Measuring the photoluminescence of defects in crystals is a common experimental technique for analysis and identification. However, current theoretical simulations typically require the simulation of a large number of atoms to eliminate…
We report on the electrostatic complexation between oppositely charged polymers and inorganic nanoparticles investigated by static and dynamical light scattering. The nanoparticles put under scrutiny were citrate-coated nanocrystals of…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Polarization-resolved optical spectra of magnesia-supported gold clusters Au$_N$/MgO (N=1,2,4,8), bound at a surface color center $F_s$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
A finite element-based modal formulation of diffraction of a plane wave by an absorbing photonic crystal slab of arbitrary geometry is developed for photovoltaic applications. The semi-analytic approach allows efficient and accurate…
Europa's leading hemisphere chaos regions have a spectral feature at 450 nm that has been attributed to absorption by crystal defects in irradiated sodium chloride, known as F-centers. Some discrepancies exist between the laboratory data of…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We have recorded the coherent diffraction images of individual xenon clusters with intense extreme ultraviolet pulses to elucidate the influence of light-induced electronic changes on the diffraction pattern. Using the FLASH free-electron…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
We demonstrate spatially-resolved measurements of spontaneous and stimulated electron-photon interactions in nanoscale optical near fields using electron energy-loss spectroscopy (EELS), cathodoluminescence spectroscopy (CL), and…
The one-photon absorption cross section of nanocrystals (NCs) of the inorganic perovskite CsPbBr$_{3}$ is studied theoretically using a multiband $\mathbf{k}\cdot\mathbf{p}$ envelope-function model combined with a treatment of intercarrier…
The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiCNC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset…
Collective optical excitations, such as localized surface plasmons in metallic nanoparticles and Mie resonances in high-index dielectrics, play a central role in nanoscale light--matter interactions. When such optical modes interact with…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…