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According to the Hugenholtz-Van Hove theorem, the symmetry energy and its density slope can be decomposed uniquely in terms of the single-nucleon potential in asymmetric nuclear matter which, at normal density, can be constrained by the…
We consider a quantum particle interacting with $N$ obstacles, whose positions are independently chosen according to a given probability density, through a two-body potential of the form $N^2 V(Nx)$ (Gross-Pitaevskii potential). We show…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
A highly effective approach to the search for hypothetical new interactions through isotope shift spectroscopy of hydrogen-like ions is presented. A weighted difference of the g factor and ground-state energy is shown to assist in the…
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
A fluid of N smooth, hard spheres is considered as a model for normal (elastic collisions) and granular (inelastic collisions) fluids. The potential energy is discontinuous for hard spheres so the pairwise forces are singular and the usual…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
The experimental characterization of scattering resonances in low energy collisions has proven to be a stringent test for quantum chemistry calculations. Previous measurements on the NO-H$_2$ system at energies down to $10$ cm$^{-1}$…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
Pseudo-Newtonian potentials are a tool often used in theoretical astrophysics to capture some key features of a black-hole space-time in a Newtonian framework. As a result, one can use Newtonian numerical codes, and Newtonian formalism in…
We start with a recently introduced spherically symmetric geodesic fluid model (arXiv: 1601.07030) whose energy-momentum tensor in the comoving frame is dust-like with nontrivial energy flux. In the non-comoving energy frame (vanishing…
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
Atmospheric aerosols facilitate reactions between ambient gases and dissolved species. Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of their reactions both theoretically and experimentally. We…
The properties of an active fluid, for example, a bacterial bath or a collection of microtubules and molecular motors, can be accessed through the dynamics of passive particle probes. Here, in the perspective of analyzing experimental…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
In recent years the advance of chemical synthesis has made it possible to obtain \textquotedblleft naked\textquotedblright clusters of different transition metals. It is well known that cluster experiments allow studying the fundamental…
The groundstate configuration and the eigenmodes of two parallel two-dimensional classical atoms are obtained as function of the inter-atomic distance (d). The classical particles are confined by identical harmonic wells and repel each…