Trocadero: a multiple-algorithm multiple-model atomistic
R. Ruralia, E. Hernández,
aCentre Nacional de Microelectrónica (CNM--CSIC), Campus de Bellaterra, 08193 Barcelona, Spain
bInstitut de Ciéncia de Materials de Barcelona, ICMAB - CSIC, Campus de Bellaterra, 08193 Bellaterra, Barcelona, Spain
R. Ruralia, E. Hernández, , b
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.
Atomistic Simulation, Molecular Dynamics, Modular Programming