Related papers: Screened empirical bond-order potentials for Si-C
Dynamical systems often contain oscillatory forces or depend on periodic potentials. Time or space periodicity is reflected in the properties of these systems through a dependence on the parameters of their periodic terms. In this paper we…
Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…
Strong interaction level shifts and widths in $\Sigma^-$ atoms are analyzed by using a $\Sigma$ nucleus optical potential constructed within the relativistic mean field approach. The analysis leads to potentials with a repulsive real part…
We investigate the potential of elastic scattering of energetic ions for compositional analysis of magnetic colloidal nanocrystals. Thin layers of nanocrystals deposited by spin coating on Si-wafers are investigated by two different set-ups…
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground…
The variable-phase approach is applied to scattering and bound states in an attractive Coulomb potential, statically screened by a two-dimensional (2D) electron gas. A 2D formulation of Levinson's theorem is used for bound-state counting…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
Perturbative QCD (pQCD) running coupling a(Q^2) (=alpha_s(Q^2)/pi) is expected to get modified at low spacelike momenta 0 < Q^2 < 1 GeV^2 so that, instead of having unphysical (Landau) singularities it remains smooth and finite there, due…
The concept of mechanical screening is widely applied in solid-state systems. Examples include nucleation of defects in crystalline materials, scars and pleats in curved crystals, wrinkles in strongly confined thin sheets, and…
Employing a recently developed technique of component weighted two particle Green's functions in the CPA of a binary substitutional alloy $A_cB_{1-c}$ we extend the existing theory of excitons in such media using a contact potential model…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
The method of iterated conformal maps is developed for quasi-static fracture of brittle materials, for all modes of fracture. Previous theory, that was relevant for mode III only, is extended here to mode I and II. The latter require…
The ability to control forces between sub-micron-scale building blocks offers considerable potential for designing new materials through self-assembly. A typical paradigm is to first identify a particular (crystal) structure that has some…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We study the second order response functions of a colloidal particle being subjected to an anharmonic potential. Contrary to typical response measurements which require an external perturbation, here we experimentally confirm a recently…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…