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Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe

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NPJ COMPUTATIONAL MATERIALS
卷 8, 期 1, 页码 -

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NATURE PORTFOLIO
DOI: 10.1038/s41524-022-00696-9

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资金

  1. DFG-RFBR Grant [DFG KO 5080/3-1, DFG GR 3716/6-1, RFBR 20-53-12012]
  2. Stuttgart Center for Simulation Science (SimTech)
  3. European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [865855]

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This paper presents a new class of machine-learning interatomic potentials called magnetic Moment Tensor Potentials (mMTPs). The mMTPs accurately reproduce both vibrational and magnetic degrees of freedom and utilize a two-step minimization scheme that coarse-grains the atomic and spin space. The performance of mMTPs is demonstrated through applications to a prototype magnetic system.
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedom as provided, e.g., from first-principles calculations. The accuracy is achieved by a two-step minimization scheme that coarse-grains the atomic and the spin space. The performance of the mMTPs is demonstrated for the prototype magnetic system bcc iron, with applications to phonon calculations for different magnetic states, and molecular-dynamics simulations with fluctuating magnetic moments.

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