potfit
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potfit is a software to generate effective atomic interaction potentials for all types of condensed matter. It starts from parametrized model potentials and adjusts the potential parameters to optimally reproduce quantum mechanically calculated restoring forces and other observables of a set of deformed reference structures. It is designed to cooperate closely with the first-principles code VASP, from where energies, forces and stresses of the reference structures can be imported. The potential parameters are optimized by a combination of a conjugate gradient like deterministic algorithm and a stochastic simulated annealing.
In potfit, various potential types are available, both analytic and tabulated ones. Examples are pair potentials, EAM (embedded atom method) or ADP (angular dependent potentials). Also electrostatic forces (Coulomb and dipolar interactions) can be taken regard of. The generated force fields are directly exported to the Molecular Dynamics code IMD.
potfit is a free, open-source software published under the GNU General Public License (GPL). It is implemented in ANSI C and parallelized with the standard Message Passing Interface (MPI). It was developed and is continually improved at the Institut für Theoretische und Angewandte Physik (ITAP).
Within the SFB 716, potfit is mainly used in Subproject B.1 to generate polarizable force fields for metal oxides. One example is a new potential for crack simulations in alumina which are currently performed in Subproject B.2
Further information under
https://www.potfit.net