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首页> 外文期刊>Physical review.B.Condensed matter and materials physics >Equation of motion and the constraining field in ab initio spin dynamics
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Equation of motion and the constraining field in ab initio spin dynamics

机译：动作方程和AB Initio旋转动力学中的约束字段

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It is generally accepted that the effective magnetic field acting on a magnetic moment is given by the gradient of the energy with respect to the magnetization. However, in ab initio spin dynamics within the adiabatic approximation, the effective field is also known to be exactly the negative of the constraining field, which acts as a Lagrange multiplier to stabilize an out-of-equilibrium. noncollinear magnetic configuration. We show that for Hamiltonians without mean-field parameters both of these fields are exactly equivalent, while there can be a finite difference for mean-field Hamiltonians. For density functional theory (DFT) calculations, the constraining field obtained from the auxiliary Kohn-Sham Hamiltonian is not exactly equivalent to the DFT energy gradient. This inequality is highly relevant for both ab initio spin dynamics and the ab initio calculation of exchange constants and effective magnetic Hamiltonians. We argue that the effective magnetic field and exchange constants have the highest accuracy in DFT when calculated from the energy gradient and not from the constraining field.
机译：通常接受，作用在磁矩上的有效磁场由相对于磁化的能量的梯度给出。然而，在绝热近似内的AB初始自旋动态中，还已知有效领域是约束场的负面，其用作拉格朗日乘法器以稳定平衡。非可折叠磁性配置。我们表明，对于没有意思场参数的Hamiltonians，这两个字段都完全等同，而平均哈密顿人则可能存在有限差异。对于密度泛函理论（DFT）计算，从辅助Kohn-sham Hamiltonian获得的约束场并不完全等于DFT能量梯度。这种不平等对AB Initio自旋动力学和交换常数和有效磁汉密尔顿人的AB Initio计算非常相关。我们认为，当从能量梯度而不是从约束场计算时，有效磁场和交换常数具有最高的DFT精度。

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  • 来源
    《Physical review.B.Condensed matter and materials physics》 |2020年第21期|214407.1-214407.8|共8页
  • 作者

    Simon Streib; Vladislav Borisov; Manuel Pereiro; Anders Bergman; Erik Sjoeqvist; Anna Delin; Olle Eriksson; Danny Thonig;

  • 作者单位

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

    Department of Applied Physics School of Engineering Sciences KTH Royal Institute of Technology AlbaNova University Center SE-10691 Stockholm Sweden Swedish e-Science Research Center (SeRC) KTH Royal Institute of Technology SE-10044 Stockholm Sweden;

    Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden School of Science and Technology OErehro University SE-70182 OErebro Sweden;

    School of Science and Technology OErehro University SE-70182 OErebro Sweden Department of Physics and Astronomy Uppsala University Box 516 SE-75120 Uppsala Sweden;

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