Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferability. When selecting a potential energy function for use in molecular simulations, the accuracy, transferability, and computational speed must all be considered. In this focused review, some of the more commonly used potential energy functions for molecular simulations are reviewed with an eye toward presenting their general forms, strengths, and weaknesses.

Review of force fields and intermolecular potentials used in atomistic computational materials research

Molecular dynamics simulations of screw dislocation mobility in bcc Nb

Size dependent structural stability of Mo, Ru, Y and Sc nanoparticles

The properties of the mono- and bi-vacancies and the phonon dispersions are calculated by adopting the improved ones of the modified analytical embedded atom method potentials for facet-centered cubic metals Al, Ni, and Ir. The results mainly agree with the experimental data and the other calculation results. Therefore, the improved potentials are effective in the study on the physical properties of the metals.

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Study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Al, Ni, and Ir

A peridynamic model for fracture analysis of polycrystalline BCC-Fe associated with molecular dynamics simulation

The modified analytic embedded atom method (EAM) theory considering farther neighbor atoms is improved. We not only adopt an end processing function and an enhanced smooth continuous condition of the pair potential, but also adjust model parameters of multi-body potential by fitting cohesion energies, mono-vacancy formation energies, Rose equation curves, energy differences between several structures, elastic parameters and the equilibrium conditions of crystals. The calculation results of structure energy differences misfit the experiment data for several metallic materials in the unimproved EAM, because its model parameters have not considered these differences. After the modification, the coincidence degree of the structure energy—the reduced distance r/r
 1 from the present model with that from the Rose equation is greatly improved for Cr. The calculated results of structure stabilities are in good agreement with experiment data and other calculated results for all considered metals, significantly better than the unimproved model with farther neighbor atoms.

EAM potentials for BCC, FCC and HCP metals with farther neighbor atoms

The cross sections for the (p, n) and the (p, 2n) reactions on Cd isotopes have been measured by the stacked foil technique and the activation method at proton energies between 3 and 18 MeV. The results have been compared with the calculations accounting for equilibrium and pre-equilibrium emissions.

The cross sections of the proton nuclear reactions on Cd isotopes

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EAM potentials for BCC, FCC and HCP metals with farther neighbor atoms

The cross sections of the proton nuclear reactions on Cd isotopes