Polarizable Models in Molecular Dynamics

Abstract

Current work is devoted to the problems of mathematical modeling of electrically polarized nanomaterials using LAMMPS software. There are next methods in this software for modeling of such kind: the fluctuating charge method; the adiabatic core-shell method; the thermalized Drude dipole method. This work provides information on advantages and disadvantages of each method; well-structured scripts for LAMMPS software. As our primary research is devoted to the crystalline elastic materials, much attention is given to the 1st and 2nd methods. Main purpose of research is to build models for zinc oxide (ZnO) for identification of elastic and piezoelectric constants and behavior of nanostructures in different fields. Results for analysis are given in figures and tables.