标题： 电势平衡模型的阴影分子动力学 显示英文标题

标题： Shadow Molecular Dynamics for a Charge-Potential Equilibration Model

摘要： 我们介绍一种基于原子凝聚Kohn-Sham二阶（ACKS2）电荷-势平衡模型的阴影分子动力学（MD）方法。与常规的柔性电荷模型不同，ACKS2模型包括柔性原子电荷和势波动参数，这些参数允许物理上正确的电荷分割和极化率的缩放。我们的阴影MD方案基于对ACKS2的柔性电荷-势能函数的近似，并结合扩展拉格朗日Born-Oppenheimer MD。利用这种阴影电荷-势平衡方法可以减轻在MD模拟中寻找ACKS2模型电荷和势波动的收敛解所产生的高成本开销和稳定性问题。我们的工作为高效、高保真度的多种物理现象和应用的MD模拟提供了一个稳健且多功能的框架。 显示英文摘要

摘要： We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexible charge models, the ACKS2 model includes both flexible atomic charges and potential fluctuation parameters that allow for physically correct charge fragmentation and scaling of the polarizability. Our shadow MD scheme is based on an approximation of the ACKS2's flexible charge-potential energy function, in combination with extended Lagrangian Born-Oppenheimer MD. Utilizing this shadow charge-potential equilibration approach mitigates the costly overhead and stability problems associated with finding well-converged iterative solutions to the charges and potential fluctuations of the ACKS2 model in an MD simulation. Our work provides a robust and versatile framework for efficient, high-fidelity MD simulations of diverse physical phenomena and applications.