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physics.comp-ph2020
Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer
Ralf Drautz
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomi…
physics.comp-ph2019
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials
Alvin Noe Ladines, Thomas Hammerschmidt, Ralf Drautz
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with paramete…
physics.comp-ph2018
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…