论文标题
随机约束的扩展系统动力学用于解决电荷平衡模型
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
论文作者
论文摘要
我们提出了一种新的随机扩展拉格朗日解决方案，以充电平衡，以消除自洽场（SCF）计算，从而消除了用标准SCF求解器求解多体解时的计算瓶颈。通过将电荷和化学电位配制为潜在变量，并引入满足电荷保护的全经约束，SC-XLMD方法可以准确地使用ReaxFF再现结构，热力学和动力学特性，并在LAMMPS分子模拟包中表现出卓越的弱和强度性能。
We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck in solving the many-body solution with standard SCF solvers. By formulating both charges and chemical potential as latent variables, and introducing a holonomic constraint that satisfies charge conservation, the SC-XLMD method accurately reproduces structural, thermodynamic, and dynamics properties using ReaxFF, and shows excellent weak- and strong-scaling performance in the LAMMPS molecular simulation package.
