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Spirit: Multifunctional framework for atomistic spin simulations

机译：精神：原子旋转模拟的多功能框架

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摘要

The Spirit framework is designed for atomic-scale spin simulations of magnetic systems with arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy-to-use scripting interface. An extended Heisenberg-type spin-lattice Hamiltonian including competing exchange interactions between neighbors at arbitrary distances, higher-order exchange, Dzyaloshinskii-Moriya and dipole-dipole interactions is used to describe the energetics of a system of classical spins localized at atom positions. A variety of common simulation methods are implemented including Monte Carlo and various time evolution algorithms based on the Landau-Lifshitz-Gilbert (LLG) equation of motion. These methods can be used to determine static ground-state and metastable spin configurations, sample equilibrium and finite-temperature thermodynamical properties of magnetic materials and nanostructures, or calculate dynamical trajectories including spin torques induced by stochastic temperature or electric current. Methods for finding the mechanism and rate of thermally assisted transitions include the geodesic nudged elastic band method, which can be applied when both initial and final states are specified, and the minimum mode-following method when only the initial state is given. The lifetimes of magnetic states and rates of transitions can be evaluated within the harmonic approximation of transition-state theory. The framework offers performant central processing unit (CPU) and graphics processing unit (GPU) parallelizations. All methods are verified and applications to several systems, such as vortices, domain walls, skyrmions, and bobbers are described.
机译：精神框架专为具有任意几何和磁结构的磁系统的原子级旋转模拟而设计，提供具有强大可视化和易于使用的脚本界面的图形用户界面。在任意距离，高阶交换，Dzyaloshinskii-Moriya和偶极偶像圈和偶极子 - 偶极子之间的邻居之间的延长的Heisenberg型旋转格Hamiltonian包括竞争交换互动，用于描述在原子位置定位的古典旋转系统的能量。实现了各种常见的仿真方法，包括基于Landau-Lifshitz-Gilbert（LLG）运动的蒙特卡罗和各种时间演进算法。这些方法可用于确定磁性材料和纳米结构的静态地 - 态和亚稳自旋配置，样品平衡和有限温度热力学性能，或计算包括随机温度或电流引起的旋转扭矩的动态轨迹。用于找到热辅助转变机构和速率的方法包括测地闪烁的弹性带方法，当指定初始和最终状态时，可以应用，以及仅给出初始状态时的最小模式后模式。可以在转换状态理论的谐波近似范围内评估磁力状态和转换速率的寿命。该框架提供性能中央处理单元（CPU）和图形处理单元（GPU）并行化。验证了所有方法，并描述了若干系统，例如涡流，域墙，跳过和Bobbers。

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  • 来源
    《Physical review》 |2019年第22期|224414.1-224414.16|共16页
  • 作者

    Mueller Gideon P.; Hoffmann Markus; Disselkamp Constantin; Schuerhoff Daniel; Mavros Stefanos; Sallermann Moritz; Kiselev Nikolai S.; Jonsson Hannes; Bluegel Stefan;

  • 作者单位

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany|Univ Iceland Sci Inst VR 3 IS-107 Reykjavik Iceland|Univ Iceland Fac Phys Sci VR 3 IS-107 Reykjavik Iceland|Rhein Westfal TH Aachen Dept Phys D-52056 Aachen Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany|Rhein Westfal TH Aachen Dept Phys D-52056 Aachen Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany|Rhein Westfal TH Aachen Dept Phys D-52056 Aachen Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany|Rhein Westfal TH Aachen Dept Phys D-52056 Aachen Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany;

    Univ Iceland Sci Inst VR 3 IS-107 Reykjavik Iceland|Univ Iceland Fac Phys Sci VR 3 IS-107 Reykjavik Iceland;

    Forschungszentrum Julich Peter Grunberg Inst D-52425 Julich Germany|Forschungszentrum Julich Inst Adv Simulat D-52425 Julich Germany|JARA D-52425 Julich Germany;

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