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ATK-ForceField: a new generation molecular dynamics software package

2017; IOP Publishing; Volume: 25; Issue: 8 Linguagem: Inglês

10.1088/1361-651x/aa8ff0

1361-651X

Julian Schneider, Jan Hamaekers, Samuel T. Chill, Søren Smidstrup, Johannes Bulin, Ralph Thesen, Anders Blom, Kurt Stokbro,

Advanced Chemical Physics Studies

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.