Related papers: Semiconductor dielectric function, excitons and th…
Silicon nitride thin films play an important role in the realization of sensors, filters, and high-performance circuits. Estimates of the dielectric function in the far- and mid-infrared regime are derived from the observed transmittance…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We demonstrate that in semiconductor quantum dots wave functions probed by imaging techniques based on local tunneling spectroscopies like STM show characteristic signatures of electron-electron Coulomb correlation. We predict that such…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
In this paper we address the adequacy of various approximate methods of including Coulomb distortion effects in (e,e') reactions by comparing to an exact treatment using Dirac-Coulomb distorted waves. In particular, we examine approximate…
We give an example of a mathematical model describing quantum mechanical processes interacting with medium. As a model, we consider the process of heat scattering of a wave function defined on the phase space. We consider the case when the…
The convergent close-coupling method is applied to the calculation of fully differential cross sections for ionization of atomic hydrogen by 15.6 eV electrons. We find that even at this low energy the method is able to yield predictive…
We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding…
Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…
We provide a new method to approximate a (possibly discontinuous) function using Christoffel-Darboux kernels. Our knowledge about the unknown multivariate function is in terms of finitely many moments of the Young measure supported on the…
Two-dimensional (2D) hybrid organic inorganic perovskite (HOIP) semiconductors have attracted widespread attention as a platform of next generation optoelectronic devices benefiting from their naturally occurring and tunable multiple…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
It has been shown that the Schwinger-Dyson equations for non-Hermitian theories implicitly include the Hilbert-space metric. Approximate Green functions for such theories may thus be obtained, without having to evaluate the metric…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
We calculate the effective macroscopic dielectric constant $\varepsilon_a$ of a periodic array of spherical nanocrystals (NCs) with dielectric constant $\varepsilon$ immersed in the medium with dielectric constant $\varepsilon_m \ll…
During the past half century, a major approximation was natural in the field of light-matter interaction: the point-dipole model. It was assumed that the wavelength is much larger than the size of the emitting atom or molecule, so that the…
Mathematical correct method for extraction of the complex superconducting energy gap parameter and electron- phonon interaction function from the tunnel density of states is presented. The computer program is shown to be robust against…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…