论文标题
能量摩孔保存分子动力学的整合方案
Energy-momentum conserving integration schemes for molecular dynamics
论文作者
论文摘要
我们解决了能量和动量的表述和分析，以保护时间动力学，尤其是原子系统的环境中保存时间整合方案。本文确定了这些模型的三个关键方面，这些方面需要在离散时进行仔细分析：首先，处理周期性边界条件；其次，具有三体相互作用力的系统的近似值；第三，它们扩展到具有功能电位的原子系统。这些问题详细研究了这些问题，尤其是它们与能量摩托车集成商的相互作用。这些时间集成方案的新表达方式是 提出的和数字示例用于说明其性能。
We address the formulation and analysis of energy and momentum conserving time integration schemes in the context of particle dynamics, and in particular atomic systems. The article identifies three critical aspects of these models that demand a careful analysis when discretized: first, the treatment of periodic boundary conditions; second, the formulation of approximations of systems with three-body interaction forces; third, their extension to atomic systems with functional potentials. These issues, and in particular their interplay with Energy-Momentum integrators, are studied in detail. Novel expressions for these time integration schemes are proposed and numerical examples are given to illustrate their performance.
