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We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…
We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy…
We re-visit the competition between attractive and repulsive interparticle forces in simple fluids and how this governs and connects the macroscopic phase behavior and structural properties as manifest in pair correlation functions. We…
In the AdS/CFT correspondence, a dynamical cosmological constant $\Lambda$ in the bulk corresponds to varying the number of colors $N$ in the boundary gauge theory with a chemical potential $\mu$ as its thermodynamic conjugate. In this…
Understanding how soft particles can fill the space is still an open question. Structures far from classical FCC or BCC phases are now commonly experimentally observed in many different systems. Models based on pair interaction between soft…
The penetrable-square-well (PSW) pair interaction potential is defined as $\phi (r)=\epsilon_r$ if the two interacting particles are overlapped ($r<\sigma$), $\phi(r)=-\epsilon_a$ inside a corona ($\sigma <r<\lambda$), and $\phi(r)=0$…
Thermodynamic properties of systems with repulsive interactions, are considered in the grand canonical ensemble. The analytic structure of the excluded-volume model in the complex plane of the system chemical potential (fugacity) is…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. The phase diagram is obtained using free-energy calculations. At low temperatures, we observe…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
Using molecular dynamic simulations we study a family of continuous core-softened potentials consisting of a hard core, a shoulder at closest distances and an attractive well at further distance. The repulsive shoulder and the well…
We investigate a quantum thermometry scheme based collision model with Gaussian systems. A key open question of these schemes concerns the scaling of the Quantum Fisher Information (QFI) with the number of ancillae. In qubit-based…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
Gaussian particles provide a flexible framework for modelling and simulating three-dimensional star-shaped random sets. In our framework, the radial function of the particle arises from a kernel smoothing, and is associated with an…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…
Under many conditions, biomolecules and nanoparticles associate by means of attractive bonds, due to hydrophobic attraction. Extracting the microscopic association or dissociation rates from experimental data is complicated by the…
We perform numerical simulations of purely repulsive soft colloidal particles interacting via a generalized elastic potential and constrained to a two-dimensional plane and to the surface of a spherical shell. For the planar case, we…
Accurately modeling and predicting complex dynamical systems, particularly those involving force exchange and dissipation, is crucial for applications ranging from fluid dynamics to robotics, but presents significant challenges due to the…