相关论文: Electrostatic interactions in atomistic and machin…

The electrostatic interaction between pairs of spherical or macroscopically long, parallel cylindrical colloids trapped at fluid interfaces is studied theoretically for the case of small inter-particle separations. Starting from the…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…

In this study, we reexamine the long-range interaction between two atoms placed in an equilibrium thermal radiation environment. Employing the formalism of quantum electrodynamics at finite temperatures, we derive an expression for the…

Highly specific spatiotemporal interactions between cognate molecular partners essentially sustain all biochemical transactions in the living matter. That such an exquisite level of accuracy may result from encountering forces solely driven…

Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…

The polaron features for long-range electron-phonon interaction are investigated by extending a variational approach previously proposed for the study of systems with local coupling. The ground-state spectral weight, the average kinetic…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…

We present first steps toward understanding the ultracold scattering properties of polar molecules in strong electric field-seeking states. We have found that the elastic cross section displays a quasi-regular set of potential resonances as…

The aim of this study was to determine the strengths of the coupling of electrons with the polar long-wavelength transverse optical (TO) vibrations from infrared spectroscopy data. This determination is made by means of a simple…

Ultra-cold atomic systems provide a new setting where to investigate the role of long-range interactions. In this paper we will review the basics features of those physical systems, in particular focusing on the case of Chromium atoms. On…

We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…

Effective electrostatic interactions between colloidal particles, coated with polyelectrolyte brushes and suspended in an electrolyte solvent, are described via linear response theory. The inner cores of the macroions are modeled as hard…

We show that polar molecules driven by microwave fields give naturally rise to strong three-body interactions, while the two-particle interaction can be independently controlled and even switched off. The derivation of these effective…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…

Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular momentum is presented. It is shown how the long-range…

We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…

Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…

We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best…

We investigate entanglement in a linear chain of $N$ polar molecules coupled by dipole interaction. In our model, nearest neighbour interaction predominate, and we compute entanglement with the help of a two-party correlation entanglement…