Related papers: Local Isoelectronic Reactivity of Solid Surfaces
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
A possibility for the observation of so-called structure resonances (SR) in electrolytes arising due to relative motion of the cluster charged nucleus and its solvation shell is demonstrated. The discussed method considers the resonant…
We use the numerical renormalization group method tocalculate the single particle matrix elements $\cal T$ of the many body $T$-matrix of the conduction electrons scattered by a magnetic impurity at T=0 temperature. Since $\cal T$…
As an important property of porous membranes, the surface charge property determines many ionic behaviors of nanopores, such as ionic conductance and selectivity. Based on the dependence of electric double layers on bulk concentrations,…
The static dipole polarizability, $\alpha_{\rm D}$, in ${}^{208}$Pb has been recently measured with high-resolution via proton inelastic scattering at the Research Center for Nuclear Physics (RCNP). This observable is thought to be…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
The nonlinear dynamics of the free surface of an ideal dielectric liquid in a strong electric field is studied. The equation for the evolution of surface electrohydrodynamic waves is derived in the approximation of small surface-slope…
Theoretical and interpretative study on the subject of photodetachment of H$^{-}$ near a partial reflecting surface is presented, and the absorption effect of the surface is investigated on the total and differential cross sections using a…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
On NaCl(100)/Cu(111) an interface state band is observed that descends from the surface-state band of the clean copper surface. This band exhibits a Moire-pattern-induced one-dimensional band gap, which is accompanied by strong…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
Wettability is the affinity of a liquid for a solid surface. For energetic reasons, macroscopic drops of liquid are nearly spherical away from interfaces with solids, and any local deformations due to molecular-scale surface interactions…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
We study the hydrodynamic coupling between particles and solid, rough boundaries characterized by random surface textures. Using the Lorentz reciprocal theorem, we derive analytical expressions for the grand mobility tensor of a spherical…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…