Abstract

In this paper a technical description of the simulation package Trocadero is provided. This program implements large-scale atomistic simulations of materials, using a variety of simulation techniques which include several forms of molecular dynamics, structural relaxation and phonon calculations. Also a growing range of different models are available in the program, ranging from empirical potentials to semi-empirical tight-binding models. A detailed discussion of the coding strategy is given, followed by a summary of the capabilities of the program, both in terms of simulation algorithms and models available, which are further illustrated by a review of recent applications of the code in several branches of computational materials science.

Author Keywords: Atomistic Simulation, Molecular Dynamics, Modular Programming

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