相关论文: A Dipole Polarizable Potential for Reduced and Dop…

We propose a physical mechanism for tuning the atom-atom interaction strength at ultra-low temperatures. In the presence of a dc electric field the interatomic potential is changed due to the effective dipole-dipole interaction between the…

We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…

The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…

New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…

We present a methodology for fitting interatomic potentials to ab initio data, using the particle swarm optimization (PSO) algorithm, needing only a set of positions and energies as input. The prediction error of energies associated with…

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…

Experimental results and high-level quantum chemical ab initio calculations of the static polarizability $\alpha_0=\alpha(\omega=0)$ of the cadmium ${^1S_0}$ state are still in marked disagreement. Here we analyze this discrepancy by using…

Following a procedure recently utilized by Accioly et al. to obtain the D-dimensional interparticle potential energy for electromagnetic models in the nonrelativistic limit, and relaxing the condition assumed by the authors concerning the…

Dipole-dipole interaction between two two-level `atoms' in photonic crystal nanocavity is investigated based on finite-difference time domain algorithm. This method includes both real and virtual photon effects and can be applied for…

We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…

Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…

A gas of ultracold molecules interacting via the long-range dipolar potential offers a highly controlled environment in which to study strongly correlated phases. However, at particle coalescence the divergent $1/r^3$ dipolar potential and…

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…

We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…

Recent experimental pion polarizability data are reviewed and analyzed. Data on the radiative \pi^+ meson photoproduction on the proton at MAMI has been used to determine the difference of the electric and magnetic dipole polarizabilities…

Doping to induce suitable impurity levels is an effective strategy to achieve highly efficient photocatalytic overall water splitting (POWS). However, to predict the position of impurity levels, it is not enough to only depend on the…

In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…

An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…

Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…

In this work, we present new ab initio coupled-cluster calculations of dipole-excited state properties of 8He based on the chiral effective field theory interaction 1.8/2.0 (EM). We focus on the dipole polarizability, and compare the…