Related papers: Hyperconjugative Effect on the Electronic Wavefunc…
Although the invention of the metamaterials has stimulated the interest of many researchers and possesses many important applications, the basic design idea is very simple: composing effective media from many small structured elements and…
Helical liquids, formed by time-reversal pairs of interacting electrons in topological edge channels, provide a platform for stabilizing topological superconductivity upon introducing local and nonlocal pairings through the proximity…
This study addresses the effect of the magnetic hyperfine interaction on the relativistic H1s wave functions. These are used to calculate the electric, magnetic, and confinement force densities acting on the 1s electron. The magnetic field…
The observation of non-perturbative harmonic emission in solids from ultrashort laser pulses [1] sparked a wave of studies [2,3] as a probe of charge carrier dynamics in solids under strong fields and a route to extreme ultraviolet (XUV)…
We derive the energy density associated with an electromagnetic wave passing through a hyperbolic metamaterial (HMM). Both types of HMMs are studied. By considering a dispersive and absorbing HMM as an effective uniaxial crystal, we find…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Ethanol-water mixtures are a classic example of thermodynamic non-ideality, yet the structural origin of their pronounced anomalies, such as volume contraction and a large negative excess entropy, has remained a long-standing puzzle. Here,…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
The distribution function of electrons and phonons interacting with electrons in semiconductors and semimetals in high electric and quantizing magnetic fields as a result of the solution of the coupled system of equations for the density…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
We predict that superconducting particles will show an apparent increase in thickness at low temperatures when measured by electron holography. This will result not from a real thickness increase, rather from an increase in the mean inner…
The condensation energy of the homogeneous electron gas is calculated within the density functional theory for superconductors. Purely electronic considerations include the exchange energy exactly and the correlation energy on a level of…
High-order harmonic generation (HHG) in solids is profoundly influenced by the dephasing of the coherent electron-hole motion driven by an external laser field. The exact physical mechanisms underlying this dephasing, crucial for accurately…
The influence of strong internal forces on photon-assisted scattering and on the displacement mechanism of magnetoconductivity oscillations in a two-dimensional (2D) electron gas is theoretically studied. The theory is applied to the highly…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…
The aim of the presented work is to analyze the impact of experimentally evaluated reactions of hydrogen abstraction on surfaces of interstellar grains on the chemical evolution of methanol and its precursors on grains and in the gas phase…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…