论文标题
评估低温下环聚合物分子动力学模拟参数：DH+H化学反应
Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
论文作者
论文摘要
环聚合物分子动力学（RPMD）是计算热化学反应速率的准确方法。最近发现，低温计算受模拟参数的强烈影响。在这里，对于热激活的反应DH + H-> D + H2，我们计算t = 50、100和300 K时的rpmd速率常数，并证明对于t> = 100 k，标准输入参数会产生准确的结果，但是在低温下（例如50 k）必须增加渐变距离和强力常数，并降低了恒定和降低整合效果。
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for the thermally activated reaction DH + H -> D + H2, we calculate the RPMD rate constants at T = 50, 100, and 300 K and demonstrate that for T >= 100 K the standard input parameters yield accurate results, but at low temperatures (e.g., 50 K) one must increase the asymptotic distance and force constant, and decrease the umbrella integration step.
