利用辅助自旋动力学和温度相关自旋团簇展开加速自旋空间采样
Accelerating spin-space sampling by auxiliary spin-dynamics and temperature-dependent spin-cluster expansion
摘要：
磁性材料热力学性质的原子模拟依赖于磁相互作用的精确建模和高维自旋空间的有效采样。近年来已经看到了显着的进展，从模型系统到材料特定的模拟，通常是基于电子结构方法的明显趋势。在这里，我们开发了一个哈密顿蒙特卡罗框架，利用辅助自旋动力学和辅助有效的模型，温度相关的自旋团簇膨胀，以有效地采样的自旋空间。我们的方法不需要特定形式的模型，适合基于电子结构方法的模拟。我们证明了快速的热身和一个合理的小动力学临界指数，我们的采样器的经典海森堡模型。我们进一步提出了我们的方法的应用，在体心立方铁的磁性相变使用磁键序势。
英文摘要：
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a clear trend from model systems to material specific simulations that are usually based on electronic-structure methods. Here we develop a Hamiltonian Monte Carlo framework that makes use of auxiliary spin-dynamics and an auxiliary effective model, the temperature-dependent spin-cluster expansion, in order to efficiently sample the spin space. Our method does not require a specific form of the model and is suitable for simulations based on electronic-structure methods. We demonstrate fast warm-up and a reasonably small dynamical critical exponent of our sampler for the classical Heisenberg model. We further present an application of our method to the magnetic phase transition in bcc iron using magnetic bond-order potentials.
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