Related papers: Identifying interatomic potentials for the accurat…
We analyzed pattern formation and identified different phases in a system of particles interacting through a non-monotonic short-range repulsive (r<r_c) and long-range attractive (r>r_c) potential, using molecular-dynamics simulations.…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
Understanding the interactions of a solute with its environment is of fundamental importance in chemistry and biology. In this work, we propose a deep neural network architecture for atom type embeddings in its molecular context and…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
Adiabatic nucleon-nucleon potentials are calculated in a six-quark nonrelativistic chiral constituent quark model where the Hamiltonian contains a linear confinement and a pseudoscalar meson (Goldstone boson) exchange interaction between…
Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
Proton-neutron (p-n) interactions and its various aspects in $N\approx Z$ nuclei of $g_{9/2}$- and $f_{7/2}$ subshell are studied using a schematic model interaction with four force parameters proposed recently. It is shown that the model…
Liquid-liquid phase separation of liquids exhibiting interconversion between alternative states has been proposed as an underlying mechanism for fluid polyamorphism, and may be of relevance to protein function and intracellular…
Binary Cu-Zr system is a representative bulk glassformer demonstrating high glass forming ability due to pronounced icosahedral local ordering. From the first glance, Ni-Zr system is the most natural object to expect the same behavior…
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…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Nanocrystalline metals are promising radiation tolerant materials due to their large interfacial volume fraction, but irradiation-induced grain growth can eventually degrade any improvement in radiation tolerance. Therefore, methods to…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
Statistical systems composed of atoms interacting with each other trough nonintegrable interaction potentials are considered. Examples of these potentials are hard-core potentials and long-range potentials, for instance, the Lennard-Jones…
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…