Related papers: Consistent Anisotropic Repulsions for Simple Molec…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We examine the effective force between two nanometer scale solutes in water by Molecular Dynamics simulations. Macroscopic considerations predict a strong reduction of the hydrophobic attraction between solutes when the latter are charged.…
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
For a particular case of three-body scattering in 2 dimensions, we demonstrate analytically that the behaviour of the adiabatic potential is different from that of the hyperspherical coupling matrix elements, thereby leading to a phase…
We propose that the behavior of asymmetric binary fluid mixtures with a large class of attractive or repulsive interparticle interactions can be understood by mapping onto effective non-additive hard-sphere models. The latter are best…
Inverting scattering experiments to obtain effective interparticle interactions is generally a poorly conditioned problem. L. Reatto (Phil. Mag. A 58, 37 (1986)) showed that for atomic liquids close to the triple point, inversions are hard…
An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while…
We describe an experimentally realistic situation of the quantum reflection of helium atoms from an oscillating surface. The temporal modulation of the potential induces clear sidebands in the reflection probability as a function of…
We consider the final stage of double ionization of $\rm O_2$ molecules by short linearly polarized laser pulses. The saddles of the effective adiabatic potential energy close to which simultaneous escape of electrons from a molecule takes…
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T<=400 K. The calculations are…
The discrete energy-eigenvalues of two nucleons interacting with a finite-range nuclear force and confined to a harmonic potential are used to numerically reconstruct the free-space scattering phase shifts. The extracted phase shifts are…
In this work we evaluate the physical acceptability of relativistic anisotropic spheres modeled by two polytropic equations of state -- with the same newtonian limit -- commonly used to describe compact objects in General Relativity. We…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
The condition for pressure isotropy, for spherically symmetric gravitational fields with charged and uncharged matter, is reduced to a recurrence equation with variable, rational coefficients. This difference equation is solved in general…
We study the dynamics of a quantum particle coupled to dissipative (ohmic) environments, such as an electron liquid. For some choices of couplings, the properties of the particle can be described in terms of an effective mass. A particular…
Accurate local Kohn-Sham potentials have been constructed for the ground $1s^2 ^1S$ state and, in particular, for the lowest triplet $1s2s ^{3}S$ state of the helium atom, using electron densities from many-body calculations and the…