相关论文: Reactive interatomic potentials and their geometri…

We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance,…

Geometrical arrangements of minimum energy of a system of identical repelling particles in two dimensions are studied for different forms of the interaction potential. Stability conditions for the triangular structure are derived, and some…

Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…

We consider a self-propelled particle system which has been used to describe certain types of collective motion of animals, such as fish schools and bird flocks. Interactions between particles are specified by means of a pairwise potential,…

Attention mechanisms are developing into a viable alternative to convolutional layers as elementary building block of NNs. Their main advantage is that they are not restricted to capture local dependencies in the input, but can draw…

We show that the hydrophobicity of sequences is the leading term in Miyazawa-Jernigan interactions. Being the source of additive (solvation) terms in pair-contact interactions, they were used to reduce the energy parameters while resulting…

A Rayleigh-Schr\"{o}dinger type of perturbation scheme is employed to study weakly interacting kinks and domain walls formed from two different real scalar fields $\chi$ and $\varphi$. An interaction potential $% V_{1}(\chi,\varphi)$ is…

An Ising model with ferromagnetic nearest-neighbor interactions $J_{1}$ ($J_{1}>0$) and random next-nearest-neighbor interactions [$+J_{2}$ with probability $p$ and $-J_{2}$ with probability $(1-p)$; $J_{2}>0$] is studied within the…

Interactions govern the flow of information and the formation of correlations in quantum systems, dictating the phases of matter found in nature and the forms of entanglement generated in the laboratory. Typical interactions decay with…

In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…

Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…

In addition to the conventional renormalized--coupling--constant picture, point interactions in dimension two and three are shown to model within a suitable energy range scattering on localized potentials, both attractive and repulsive.

We derive interatomic potentials for zinc blende InAs, InP, GaAs and GaP semiconductors with possible applications in the realm of nanostructures. The potentials include bond stretching interaction between the nearest and next-nearest…

Graphene is a carbon molecule with the structure of a honeycomb lattice. We show how this structure can arise in two dimensions as the minimizer of an interaction energy with two-body and three-body terms. In the engineering literature, the…

This paper is an electronic application to my set of lectures, subject:`Formal methods in solving differential equations and constructing models of physical phenomena'. Addressed, mainly: postgraduates and related readers. Content: a very…

Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…

Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…

We introduce a novel method to engineer sharply peaked, distance-selective interactions between neutral atoms by exploiting interaction-induced resonances within a resonantly driven Rydberg ladder system. By tuning laser parameters, a…

We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…