相关论文: Electrostatic interactions in atomistic and machin…
Using Molecular Dynamics simulations based on the effective hamiltonian developed by Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. {\bf 73}, 1861 (1994)] (and fitted on first-principles calculations only), the technique of the thermodynamic…
We investigate the electrostatic interactions between two charged anisotropic conductors using a combination of asymptotic and numerical methods. For widely separated particles, we employ the method of reflections to analyze the…
We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally…
The coagulation enhancement factor due to electrostatic (Coulomb and polarization-induced) interaction between silicon nanoparticles was numerically computed for different nanoparticle sizes and charges in typical low-emperature…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
Ultracold collisions of polar OH molecules are considered in the presence of an electrostatic field. The field exerts a strong influence on both elastic and state-changing inelastic collision rate constants, leading to clear experimental…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…
One- to three-dimensional hypercubic lattices half-filled with localized particles interacting via the long-range Coulomb potential are investigated numerically. The temperature dependences of specific heat, mean staggered occupation, and…
In this paper, we study the thermodynamics of short-range central potentials, namely, the Lee-Wick potential, and the Plasma potential. In the first part of the paper we obtain the numerical solution for the orbits equation for these…
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We consider the prospects for quantum simulation of condensed matter models exhibiting strong electron-phonon coupling using a hybrid platform of trapped laser-cooled ions interacting with an ultracold atomic gas. This system naturally…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
Considering the interactions of two arbitrary particles, we obtain an internal energy expression of the complex system having long-range interactions. Based on the postulate of "equal-probability principle" for all microstates, the…
Electrostatic interactions provide a convenient way to modulate interactions between nanoparticles, colloids, and biomolecules because they can be adjusted by the solution pH or salt concentration. While the presence of salt provides an…
The crystal structure of the MAPbI$_3$ hybrid perovskite forms an intricate electrostatic puzzle with different ordering patterns of the MA molecules at elevated temperatures. For this perovskite three published model Hamiltonians based on…
Exciton-polaritons in organic materials are hybrid states that result from the strong interaction of photons and the bound excitons that these materials host. Organic polaritons hold great interest for optoelectronic applications, however…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…