AI 中文总结
针对长程静电相互作用下动力学蒙特卡洛模拟的跃迁速率更新难题，提出高效通用更新方法，并在简单立方晶格上验证，揭示100%荷电态下输运受抑源于库仑超晶格冻结，为复杂电荷扩散模拟奠定基础。
AI 中文摘要
固态材料中的电荷输运通常由电荷载流子在长程静电相互作用存在下的跳跃过程所主导。动力学蒙特卡洛（kMC）模拟为描述这种在长时间尺度上的稀有事件动力学提供了一个框架。然而，长程相互作用的高效处理仍然是一个主要的计算挑战，因为每次粒子跳跃都会全局性地改变能量景观，并且原则上需要在每次载流子运动后更新所有跃迁速率。我们提出了一种在存在长程静电相互作用的情况下，对这些跃迁速率进行高效且普遍适用的更新过程。为了说明该方法，我们研究了在外部电场作用下，简单立方宿主晶格上的电荷扩散。我们研究了高荷电状态（SOC）下的输运行为，并考察了温度、电场强度和SOC的影响。我们的模拟显示，在100% SOC（50%占据率）下，由于电荷载流子冻结成库仑超晶格，输运被强烈抑制。相对于该参考状态，电荷载流子浓度的微小偏差会导致电导率迅速增加。更深入的分析表明，这种行为可以合理地解释为库仑超晶格中非相互作用缺陷的输运。这些结果证明了所提出的更新过程能够高效捕获相互作用带电系统中的非平衡输运现象，并为更复杂电荷扩散问题的模拟奠定了基础。
英文摘要
Charge transport in solid-state materials is often governed by charge carrier hopping processes in the presence of long-range electrostatic interactions. Kinetic Monte Carlo (kMC) simulations provide a framework for describing such rare-event dynamics over extended timescales. However, the efficient treatment of long-range interactions remains a major computational challenge, since each particle jump modifies the energy landscape globally and, in principle, requires updating all transition rates after every carrier motion. We present an efficient and generally applicable update process for these transition rates in the presence of long-range electrostatic interactions. To illustrate the method, we study charge diffusion on a simple cubic host lattice under an external electric field. The transport behavior is investigated in high states of charge (SOC), and the influence of temperature, electric field strength, and SOC is examined. Our simulations show strongly suppressed transport at 100\,\% SOC (50\,\% occupation) caused by a freezing of the charge carriers into a Coulomb superlattice. Slight deviations from this reference in terms of charge carrier concentration lead to a rapid increase in conductivity. A deeper analysis reveals that this behavior can be rationalized as transport of non-interacting defects in the Coulomb superlattice. These results demonstrate the capability of the proposed update procedure to efficiently capture non-equilibrium transport phenomena in interacting charged systems and provide a foundation for simulations of more complex charge diffusion problems.
