Related papers: Photoabsorption in Sodium Clusters: First Principl…
A 2-D photonic crystal was integrated experimentally into a thin-film crystalline-silicon solar cell of 1-{\mu}m thickness, after numerical optimization maximizing light absorption in the active material. The photonic crystal boosted the…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
Recent studies [Sci Rep 12, 11256 (2022)] on laser interaction (wavelength 800~nm, intensity $>10^{16}\, \Wcmcm$) with deuterium nano-cluster in an ambient magnetic field ($B_0$) demonstrate that collisionless absorption of laser occurs in…
(The systematics of photon absorption cross sections in nuclei and small metal particles are examined as a function of the number of constituent fermions $A$. It is pointed out that the shell-structure-linked oscillations in the full width…
The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab-initio many-body approach which takes into account excitonic effects. We develop a new method involving a local basis set which is symmetric with respect…
We present a theoretical study of Ge-core/Si-shell nanocrystals in a wide bandgap matrix and compare the results with experimental data obtained from the samples prepared by co-sputtering. The empirical tight-binding technique allows us to…
Inclusive electron scattering off few-nucleon systems is investigated at $x>1$ and high momentum transfer, including the contributions from quasi-elastic and deep inelastic scattering processes. It is shown that at $x>1$ the inclusive cross…
In this contribution, we report on recent progress in coupled-cluster simulations of open-shell atomic nuclei using interactions consistently derived from chiral effective field theory. In particular, we compare different coupled-cluster…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Ideal absorption describes a particular means of optimizing light-matter interactions with a host of potential applications. This work presents new analytic formulas and describes semi-analytical methods for the design of electric or…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Optical properties of core-shell-shell Au@SiO2@Au nanostructures and their solar energy harvesting applications are theoretically investigated using Mie theory and heat transfer equations. The theoretical analysis associated with…
Metallic nanoparticles embedded in dielectrics permit enhanced capture of light at specific wavelengths through excitation of plasmons, i.e. the quanta of coherent and collective oscillations of large concentrations of nearly free…
We report the formation of stable nanoparticle-polymer clusters obtained by electrostatic complexation. The nanoparticles placed under scrutiny are nanoceria (CeO2) coated by short poly(acrylic acid) moieties, whereas the polymers are…
In this paper we present a computational study of linear optical absorption in phenacene class of polyaromatic hydrocarbons. For the purpose, we have employed a correlated-electron methodology based upon configuration-interaction (CI)…