相关论文: Dielectric properties of multiband electron system…
The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…
We consider the two-band Hubbard model, where electrons from different bands interact through an on-site one- and two-particle hybridization. The proposed Hamiltonian makes it possible to construct an effective theory and answer the…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
Polymer nanocomposite dielectrics are promising materials for electrical insulation in high voltage applications. However, the physics behind their performance is not yet fully understood. We use density functional theory to investigate…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
Electron pairing in one-dimensional binary Hubbard chains is studied for different values of the band-filling using the Density Matrix Renormalization Group method. The systems consist of linear arrays of sites with two types of on-site…
Polarizability plays an essential role in characterizing key phenomena, such as the screening effects, collective excitations, and dielectric functions present in the system. In three-dimensional materials, it typically comprises an…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
We make a detailed assessment of which form of the dipole operator to use in calculating high order harmonic generation within the framework of the strong field approximation, and look specifically at the role the form plays in the…
In this paper, effect of dipole-dipole interactions on nonlinear optical properties of the system of randomly located semiconductor nanoparticles embedded in bulk dielectric matrix is investigated. This effect results from the nonzero…
We study the artificial molecular states formed in laterally coupled double semiconductor nanorings by systems containing one, two and three electrons. An interplay of the interring tunneling and the electron-electron interaction is…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
We present the analysis of the impedance spectra for a binary electrolyte confined between blocking electrodes with dielectric layers. An expression for the impedance is derived from Poisson-Nernst-Planck equations in the linear…
In this research we report the dielectric response of a finite temperature electron gas, electrostatically interacting with both external and self-induced plasmonic fields, in the well-known random phase approximation. The generalized…