Related papers: Van der Waals contribution to the inelastic atom-s…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the…
A nonrelativistic quantum mechanical particle moving freely on a curved surface feels the effect of the nontrivial geometry of the surface through the kinetic part of the Hamiltonian, which is proportional to the Laplace-Beltrami operator,…
A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an \textit{ab initio} approach that obtains a position-dependent…
We report elastic scattering theory for surface electron waves in quantum corrals defined by adatoms on the surface of noble metals. We develop a scattering-matrix technique that allows us to account for a realistic smooth potential profile…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
We present the quantum master equation describing the coherent and incoherent dynamics of a rapidly rotating molecule in presence of a thermal background gas. The master equation relates the rate of rotational alignment decay and…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
The article discusses how the pattern of elastic scattering of an electron on a pair of identical atomic spheres will look if we abandon the standard in the molecular physics assumption that, outside the molecular sphere, in the external…
We consider the van der Waals energy of an atom near the infinitely thin sphere with finite conductivity which model the fullerene. We put the sphere into spherical cavity inside the infinite dielectric media, then calculate the energy of…
We consider the interatomic van der Waals interaction energy between two neutral ground-state atoms moving in the vacuum space with the same uniform acceleration. We assume the acceleration orthogonal to their separation, so that their…
We study the shift of rotational levels of a diatomic polar molecule due to its van der Waals (vdW) interaction with a gently curved dielectric surface at temperature $T$, and submicron separations. The molecule is assumed to be in its…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
Progress in ultracold experiments with polar molecules requires a clear understanding of their interactions and reactivity at ultra-low collisional energies. Two important theoretical steps in this process are the characterization of…
The random-phase approximation with exchange (RPAE) is used with a $B$-spline basis to compute dynamic dipole polarizabilities of noble-gas atoms and several other closed-shell atoms (Be, Mg, Ca, Zn, Sr, Cd, and Ba). From these, values of…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Atomically thin two-dimensional (2D) van der Waals semiconductors are promising candidate materials for post-silicon electronics. However, it remains challenging to attain completely uniform monolayer semiconductor wafers free of over-grown…