相关论文: Bonding in Molecular Crystals from the Local Elect…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
The physics of an electron solid, held on a cryogenic liquid surface by a pressing electric field, is examined in a low-density regime that has not been explored before. We consider the effect of the pressing field in distorting the surface…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
A method for the evaluation of the angular width of an electron beam generated by a nanoconstriction is proposed and demonstrated. The approach is based on analysis of a narrow-width electron flow, that quantizes into modes inside a…
Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…
A common occurrence in weakly collisional space plasmas is the unequal electron-ion temperatures. The pressure-strain interaction provides a mechanism-agnostic pathway for increasing plasma internal energy through spatiotemporally local…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
The spontaneous organization of particles at the boundary between two fluids is a common occurrence. Scientists have extensively investigated various internal and external factors to manipulate and guide these self-assembly processes. This…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
The electronic and electrical properties of crystalline organic semiconductors, such as the dispersions of the electronic bands and the dependence of charge-carrier mobility on temperature, are greatly impacted by the nonlocal…
The capillary forces exerted by liquid drops and bubbles on a soft solid are directly measured using molecular dynamics simulations. The force on the solid by the liquid near the contact line is not oriented along the liquid vapor interface…
In this paper, we discuss the dissociative electron attachment process in Formic Acid and Propyl Amine. These are molecules containing more than one functional group and have low symmetry (Cs group). We measured the kinetic energy and…
Atomic correlations in a simple liquid in steady-state flow under shear stress were studied by molecular dynamics simulation. The local atomic level strain was determined through the anisotropic pair-density function (PDF). The atomic level…
Electron plasmas confined by an external magnetic field exhibit variations in a two-dimensional plane orthogonal to the confining magnetic field. A nonlinear fluid simulation code to investigate the properties of 2-D electron plasma wave…