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Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
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DOI：10.1103/PhysRevB.111.094438.png)
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Abstract
En 中文
We present a protocol for automated fitting of magnetic moment tensor potential explicitly including magnetic moments in its functional form. For the fitting of this potential we use energies, forces, stresses, and magnetic forces (negative derivatives of energies with respect to magnetic moments) of configurations selected with an active learning algorithm. These selected configurations are computed using constrained density functional theory, which enables calculating energies and their derivatives for both equilibrium and nonequilibrium (excited) magnetic states. We test our protocol on the system of B1-CrN and demonstrate that the automatically trained magnetic moment tensor potential reproduces mechanical, dynamical, and thermal properties of B1-CrN in the paramagnetic state with respect to density functional theory and experiments.
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