相关论文: The interaction of atoms with LiF(001) revisited
The interaction between a Rydberg electron and a neutral atom situated inside its extended orbit is described via contact interactions for each atom-electron scattering channel. In ultracold environments, these interactions lead to…
Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with…
We calculate the quartet potential energy surface for Li+NH and use it to calculate elastic and spin-relaxation cross sections for collisions in magnetically trappable spin-stretched states. The potential is strongly anisotropic but…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
Here we investigate a limiting case of the theory for aggregation and gelation in the electrical double layer (EDL) of ionic liquids (ILs). The limiting case investigated only accounts for ion pairs, ignoring the possibility of larger…
We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…
The bound states of a system consisting of two heavy identical atoms and one light electron interacting through the finite-range pairwise potentials are explored, focusing on their dependence on the electron-atom scattering length. In the…
Atoms and ions of Lanthanides have multiple opens shells along with an open $4f^k$ subshell. This paper studies the effect of electron correlation in such systems and how wave functions can be determined for the accurate prediction of…
We discuss the nature of electron-lattice interaction in optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ samples, using isotope effect (IE) in angle resolved photoemission spectroscopy (ARPES) data. The IE in the ARPES line width and the…
Features of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the projectiles and the crystal-lattice…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
A mixture of spin-polarized light and heavy fermionic atoms on a finite size 2D optical lattice is considered at various temperatures and values of the coupling between the two atomic species. In the case, where the heavy atoms are immobile…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We present a comparative assessment of the features of inelastic atom-surface scattering spectra that are produced by several different forms of linear and nonlinear phonon coupling to the projectile atom. Starting from a simple theoretical…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
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 present an approach which allows the consistent treatment of bound states in the context of the dc conductivity in dense partially ionized noble gas plasmas. Besides electron-ion and electron-electron collisions, further collision…