Related papers: Computational Consequences of Neglected First-Orde…
We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions we obtain an ordering behavior at low coverage that is in…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
The Casimir-Polder potential for interaction between an excited atom and a ground-state one in the retarded case obtained with the help of perturbation technique drops as R^-2 with the distance between the atoms [E.A. Power,…
The Lagrangian proposed by York et al. and the covariant first order Lagrangian for General Relativity are introduced to deal with the (vacuum) gravitational field on a reference background. The two Lagrangians are compared and we show that…
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…
Using molecular dynamics (MD) simulations we study the interactions between elongated colloidal particles (length to breath ratio > 1) in a nematic host. The simulation results are compared to the results of a Landau-de Gennes elastic free…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
The onset of retardation effects in atom-wall interactions is studied. It is shown that the transition range from the 1/z^3 short-range (van der Waals) interaction to the 1/z^4 long-range (Casimir) retarded interaction critically depends on…
Strong correlations between equilibrium fluctuations of the configurational parts of pressure and energy are found in the Lennard-Jones liquid and other simple liquids, but not in hydrogen-bonding liquids like methanol and water. The…
We study A-B reaction kinetics at a fixed interface separating A and B bulks. Initially, the number of reactions ${\cal R}_t \sim t n_A^\infty n_B^\infty$ is 2nd order in the far-field densities $n_A^\infty,n_B^\infty$. First order…
The neglected quantum effect On CuO2 plane--the transition of electron between neighbored ions is studied. To study this affection, an ideal square lattice composed of triangle unit is proposed and studied. Every unit in the square lattice…
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…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
This work addresses non-classically damped coupled oscillators with closely spaced modes focusing on the physics of modal interactions. Considering the simplest representative example in the form of an impulsively excited…
First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…
The accurate treatment of long-range energy terms such as van der Waals interactions is crucial for reliable free energy calculations in molecular simulations. Methods like force switching, potential switching, potential shifting, and Ewald…
We consider the the van der Waals force involving excited atoms in general environments, constituted by magnetodielectric bodies. We develop a dynamical approach studying the dynamics of the atoms and the field, mutually coupled. When only…
The quantum electrodynamics formalism to treat the interelectronic-interaction correction of first order in $1/Z$ to the two-electron part of the nuclear recoil effect on binding energies in atoms and ions is developed. The nonperturbative…
An influence of the repulsive interactions on matter properties is considered within the excluded volume van der Waals hadron-resonance gas model. Quantitative results are presented for matter at the chemical freeze-out in central…
The electrostatic interaction between an excited atom and a diatomic ground state molecule in an arbitrary rovibrational level at large mutual separations is investigated with a general second-order perturbation theory, in the perspective…