The numerical analysis of some systems of differential equations arising from molecular dynamics.

A. REVNIC; R.H.W. HOPPE; G.J. SIBONA

Studia Univ. "Babes-Bolyai",

Año: 2003 vol. XLVI p. 133 - 140

Molecular Dynamics (MD) has become an important toolin the study of molecules/atoms interaction. In the clasical MD, the motion of the atoms is described by the Newton equations, the quantum effects beingeither neglected or incorporated implicitly in the potential function. In this paper we study the application of MD in the formation of thin films, by an apropiate choice of interacting potentials of Tersof type. The numericl integration is performed by a (parallel) version of the Stoermer-Verlet scheme using a particle-in-cell method and nearest neighbot concept. Higher order methods based on composition are also considered.