Tempkin Jeremy O B, Qi Bo, Saunders Marissa G, Roux Benoit, Dinner Aaron R, Weare Jonathan
Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA.
James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.
J Chem Phys. 2014 May 14;140(18):184114. doi: 10.1063/1.4872021.
Iterative procedures for optimizing properties of molecular models often converge slowly owing to the computational cost of accurately representing features of interest. Here, we introduce a preconditioning scheme that allows one to use a less expensive model to guide exploration of the energy landscape of a more expensive model and thus speed the discovery of locally stable states of the latter. We illustrate our approach in the contexts of energy minimization and the string method for finding transition pathways. The relation of the method to other multilevel simulation techniques and possible extensions are discussed.
用于优化分子模型性质的迭代程序通常由于精确表示感兴趣特征的计算成本而收敛缓慢。在此，我们引入一种预处理方案，该方案允许使用成本较低的模型来指导对成本较高模型的能量景观进行探索，从而加速发现后者的局部稳定状态。我们在能量最小化和用于寻找过渡路径的弦方法的背景下阐述我们的方法。讨论了该方法与其他多级模拟技术的关系以及可能的扩展。
