论文标题
磁矩张量电势的共线自旋偏振材料再现了BCC Fe的不同磁状态
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe
论文作者
论文摘要
我们介绍了一类机器学习的原子质电位（MMTPS）的磁矩张量电势（MMTPS），可准确地从第一原理计算中，如所提供的振动和磁性自由度。精度是通过将原子和自旋空间粗粒的两步最小化方案实现的。在原型磁系统BCC铁中证明了MMTPS的性能，并应用了与不同磁性状态的声子计算，并且具有波动磁矩的分子动力学模拟。
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.
