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The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…

A second order extrapolation method is presented for shell model calculations, where shell model energies of truncated spaces are well described as a function of energy variance by quadratic curves and exact shell model energies can be…

The energy budget and dissipation mechanisms during droplet impact on solid surfaces are studied numerically and theoretically. We find that for high impact velocities and negligible surface friction at the solid surface (i.e. free-slip),…

Energy dissipation in sheared dry and wet granulates is considered in the presence of an externally applied confining pressure. Discrete element simulations reveal that for sufficiently small confining pressures, the energy dissipation is…

The estimation of the surface tension of water is theoretically dealt on the basis of the dipole molecular model. It is known that the experimentally determined surface tension of freshly exposed surface has a higher value than the nominal…

We study the numerical behaviour of a particle method for gradient flows involving linear and nonlinear diffusion. This method relies on the discretisation of the energy via non-overlapping balls centred at the particles. The resulting…

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…

With help of a derivative expansion, the one-loop corrections to the energy functional of a nearly flat, stiff membrane with tension due to thermal fluctuations are calculated in the Monge parametrization. Contrary to previous studies, an…

In this work we perform some studies related to dark energy. Firstly, we propose a dynamical approach to explain the dark energy content of the universe. We assume that a massless scalar field couples to the Hubble parameter with some…

A simple, physically motivated, scaling hypothesis, which becomes exact in important limits, yields estimates for the ground-state energy of large, composed, systems in terms of the ground-state energy of its building blocks. The concept is…

A detailed analytical and numerical analysis for the dislocation cloud surrounding a disclination is presented. The analytical results show that the combined system behaves as a single disclination with an effective fractional charge which…

The equation of motions and the conditions on surfaces and edges between fluids and solids in presence of non-constant surface energies, as in the case of surfactants attached to the fluid particles at the interfaces, are revisited under…

From the beginning of the subject, calculations of quantum vacuum energies or Casimir energies have been plagued with two types of divergences: The total energy, which may be thought of as some sort of regularization of the zero-point…

A new averaging method linking discrete to continuum variables of granular materials is developed and used to derive average balance equations. Its novelty lies in the choice of the decomposition between mean values and fluctuations of…

Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…

The ratio of symmetry energy coefficient to temperature $C_{sym}/T$ is extracted from different prescriptions using the isotopic as well as the isobaric yield distributions obtained in different projectile fragmentation reactions. It is…

We study the effective behavior of heterogeneous energies arising in the modeling of material voids in geometrically linear elastic materials. Specifically, we consider functionals featuring bulk terms depending on the symmetrized gradient…

We report an experimental, numerical and theoretical study of the motion of a ball on a rough inclined surface. The control parameters are $D$, the diameter of the ball, $\theta$, the inclination angle of the rough surface and $E_{ki}$, the…

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…