论文标题
沿反应坐标和能量加权反应通量的能量分解：1。
Energy Decomposition along Reaction Coordinate and Energy Weighted Reactive Flux: 1. Theory
论文作者
论文摘要
为沿反应坐标的能量分解方案提出了一个理论框架，在该方案中，用反应通量强度加权的势能的集合平均值分解为每个坐标水平的能量成分。事实证明，分解的能量与沿反应坐标的自由能密切相关，并提供了与新兴势能的连接。我们还探索了由集体变量子空间中势能加权反应通量的性质。然后在集体变量的子空间中提出了一个自由能类似物，并且该自由能类似物在反应通量方向上的定向衍生物可用于识别反应坐标和最小自由能路径。
A theoretical framework is proposed for an energy decomposition scheme along the reaction coordinate, in which the ensemble average of the potential energy weighted with reactive flux intensity is decomposed into energy components at the per-coordinate level. The decomposed energy quantity is demonstrated to be closely related to the free energy along the reaction coordinate and its connection to the emergent potential energy is provided. We also explore the property of the reactive flux weighted by the potential energy in the subspace of collective variables. A free energy analogue is then proposed in the subspace of collective variables and the directional derivative of this free energy analogue in the direction of the reactive flux is shown to be useful in the identification of the reaction coordinate and the minimum free energy path.
