Related papers: Some Relationships for the Inter-Atomic Potential …
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…
Within the paradigm of metamaterials and metasurfaces, electromagnetic properties of composite materials can be engineered by shaping or modulating their constituents, so-called meta-atoms. Synthesis and analysis of complex-shape meta-atoms…
Propylene oxide is one of the simplest organic chiral molecules and has attracted considerable interest from the scientific community a few years ago, when it was discovered in the interstellar medium. Here, we report a preliminary study on…
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…
The term "long-range interactions" refers to electrostatic and magnetostatic potential energies between atoms and molecules with mutual distances ranging from a few tens to a few hundreds Bohr radii. The involved energies are much smaller…
We study single- and two-atom van der Waals interactions of ground-state atoms which are both polarizable and paramagnetizable in the presence of magneto-electric bodies within the framework of macroscopic quantum electrodynamics. Starting…
We present a new method to calculate the total ion-ion interaction potential in terms of building blocks which we refer to as "single-particle interaction potentials". This allows also to compose the separate contributions from neutrons and…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
We propose a modified form of pair potential for metals. The parameters of the potential are obtained by fitting the cold curve of the potential to that obtained from the ab-initio calculations. Parameters have been obtained for Aluminum,…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…
In the first part of this paper, we present a study of the symmetry energy ($a_s$) and its slope parameter ($L$) for nuclear matter in the framework of the Fermi liquid theory of Landau and Migdal. We derive an exact relation between $a_s$…
We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods.…