Abstract In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin model, an optimal set of magnetic configurations to be simulated by DFT methods. Moreover, a procedure to estimate the values of the coupling constants and their error bounds from the estimated energies is proposed. This method, based on Monte Carlo sampling, takes into account the accuracy of the ab-initio simulations. A strategy to refine models reusing previously computed configuration energies is also presented. We apply the method to determine a magnetic model for the recently synthesized material Bi 3 Mn 4 O 12 (N O 3 ). Finally, an open source software that implements and automatizes the whole process is presented.

中文翻译：

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基于 ab initio 计算确定磁模型的优化配置

摘要 在本文中，提出了一种通过使用能量的从头计算来优化磁耦合确定的新策略。这种方法允许根据提议的有效磁自旋模型有效地确定要通过 DFT 方法模拟的一组最佳磁配置。此外，还提出了一种从估计的能量估计耦合常数值及其误差范围的程序。这种基于蒙特卡罗采样的方法考虑了 ab-initio 模拟的准确性。还提出了重用先前计算的配置能量来改进模型的策略。我们应用该方法来确定最近合成的材料 Bi 3 Mn 4 O 12 (NO 3 ) 的磁模型。最后，