Related papers: Locality of Interatomic Interactions in Self-Consi…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
We consider two models of deterministic active particles in an external potential. In the limit where the speed of a particle is fixed, both models coincide and can be formulated as a Hamiltonian system, but only if the potential is…
The collapse of attractive Bose-Einstein condensates in a box with tunable interatomic interactions was studied experimentally recently. Not only were remarkably stable remnant condensates observed, but furthermore they often seem to…
In this paper, we address the local well-posedness of the spatially inhomogeneous non-cutoff Boltzmann equation when the initial data decays polynomially in the velocity variable. We consider the case of very soft potentials $\gamma + 2s <…
Cascade models based on dynamical complex networks are proposed as models of turbulent energy cascade. Taking a simple shell model as the initial regular lattice with only nearest neighbor interactions, small world network models are…
We investigate the role of architected thin films in the interfacial failure properties of bi-layer composites. Our results show that, while graded structures can be used to prescribe failure at the interface, they do not offer significant…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Localization properties of particles in one-dimensional incommensurate lattices without interaction are investigated with models beyond the tight-binding Aubry-Andr\'e (AA) model. Based on a tight-binding t_1 - t_2 model with finite…
We consider a class of particle systems which appear in various applications such as approximation theory, plasticity, potential theory and space-filling designs. The positions of the particles on the real line are described as a global…
We investigate transient nonlinear localization, namely the self-excitation of energy bursts in an atomic lattice at finite temperature. As a basic model we consider the diatomic Lennard-Jones chain. Numerical simulations suggest that the…
Thermodynamic properties of charge-stabilised colloidal suspensions depend sensitively on the effective charge of the macroions, which can be substantially lower than the bare charge in the case of strong counterion-macroion association. A…
We investigate cosmological implications of an energy density contribution arising by elastic dark matter self-interactions. Its scaling behaviour shows that it can be the dominant energy contribution in the early universe. Constraints from…
We investigate the emergence of rigid polycrystalline structures from atomistic particle systems. The atomic interaction is governed by a suitably normalized pair interaction energy, where the `sticky disk' interaction potential models the…
Interaction of the superconducting condensate with deformations of the crystal lattice is formulated assuming the electrostatic potential of Bernoulli type and the effect of strain on material parameters. In the isotropic approximation it…
This paper aims to explore the long-term behavior of some nonlocal high-order-in-time wave equations. These equations, which have come to be known as Moore--Gibson--Thompson equations, arise in the context of acoustic wave propagation when…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
We explore the coupled dynamics of the internal states of a set of interacting elements and the network of interactions among them. Interactions are modeled by a spatial game and the network of interaction links evolves adapting to the…
We introduce a topology-based nonlinear network model of protein dynamics with the aim of investigating the interplay of spatial disorder and nonlinearity. We show that spontaneous localization of energy occurs generically and is a…