相关论文: The Madelung Problem of Finite Crystals

The definiteness of bulk electrostatic potentials in solids under periodic boundary conditions defined in an invariant manner has been proved in the general case of triclinic symmetry. Some principal consequences following from the…

Symmetry breaking phase transitions play an important role in nature. When a system traverses such a transition at a finite rate, its causally disconnected regions choose the new broken symmetry state independently. Where such local choices…

In this manuscript we consider an isotropic modification for the Landau equation with Coulomb potential in three space dimensions. Global in time existence of weak solutions for even initial data is shown by employing a time…

Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…

A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…

The cosmological constant problem is how one chooses, without fine-tuning, one singular point $\Lambda_{eff}=0$ for the 4D cosmological constant. We argue that some recently discovered {\it weak self-tuning} solutions can be viewed as…

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…

In this work a new expansions of Coulomb potential and interparticle distance, linear term $r_{12}$ are proposed. Except the singularities, the expansions converge to the exact value in the whole coordinate space including the vicinity of…

We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…

The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…

The 1/r Coulomb potential is calculated for a two dimensional system with periodic boundary conditions. Using polynomial splines in real space and a summation in reciprocal space we obtain numerically optimized potentials which allow us…

We study a one dimensional Coulomb system, where two charged colloids are neutralized by a collection of point counterions, with global neutrality. Temperature being given, two situations are addressed: the colloids are either kept at fixed…

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…

We study the Coulomb chain where particles are restricted to one dimension and experience three-dimensional Coulomb interactions with their nearest and next-to-nearest neighbours. The distances between consecutive particles are treated as…

Electron holography in a transmission electron microscope was applied to measure the phase shift induced by Au clusters as a function of the cluster size. Large phase shifts Df observed for small Au clusters cannot be described by the…

The accurate characterization of eigenmodes and eigenfrequencies of two-dimensional ion crystals provides the foundation for the use of such structures for quantum simulation purposes. We present a combined experimental and theoretical…

Crystals of repulsively interacting ions in planar traps form hexagonal lattices, which undergo a buckling instability towards a multi-layer structure as the transverse trap frequency is reduced. Numerical and experimental results indicate…

We comprehend the role of imperfections in materials consisting of interacting particles, arising from different origins on their universal features. Specifically, we report the static and dynamic responses in a cluster of Coulomb…

The static color-Coulomb potential is calculated as the solution of a non-linear integral equation. This equation has been derived recently as a self-consistency condition which arises in the Coulomb Hamiltonian formulation of lattice gauge…

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…