Potfit: effective potentials from ab-initio data

Details Potfit: effective potentials from ab-initio data Potfit: effective potentials from ab-initio data

2007-04-02

arxiv.org/abs/0704.0185v2

Modelling and Simulation in Materials Science and Engineering 15 (2007), 295

Physics

Condensed Matter

Materials Science

11 pages

Scientific paper

10.1088/0965-0393/15/3/008

We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of materials with physically justified potentials. We describe the fundamental principles behind the program, emphasizing its flexibility in adapting to different systems and potential models, while also discussing its limitations. The program has been used successfully in creating effective potentials for a number of complex intermetallic alloys, notably quasicrystals.

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