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首页> 外文期刊>The Journal of Chemical Physics >Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
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Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces

机译：块对角线化作为高维势能表面的强大糖尿病的工具

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摘要

Robust diabatization techniques are key for the development of high-dimensional coupled potential energy surfaces (PESs) to be used in multi-state quantum dynamics simulations. In the present study we demonstrate that, besides the actual diabatization technique, common problems with the underlying electronic structure calculations can be the reason why a diabatization fails. After giving a short review of the theoretical background of diabatization, we propose a method based on the block-diagonalization to analyse the electronic structure data. This analysis tool can be used in three different ways: First, it allows to detect issues with the ab initio reference data and is used to optimize the setup of the electronic structure calculations. Second, the data from the block-diagonalization are utilized for the development of optimal parametrized diabatic model matrices by identifying the most significant couplings. Third, the block-diagonalization data are used to fit the parameters of the diabatic model, which yields an optimal initial guess for the non-linear fitting required by standard or more advanced energy based diabatization methods. The new approach is demonstrated by the diabatization of 9 electronic states of the propargyl radical, yielding fully coupled full-dimensional (12D) PESs in closed form. (C) 2016 AIP Publishing LLC.
机译：强大的糖尿病技术是开发高维耦合电位能量表面（PES）的关键，用于多状态量子动力学模拟。在本研究中，我们证明，除了实际的糖蛋白化技术之外，潜在的电子结构计算的常见问题可能是糖尿病失败的原因。在对糖尿病化理论背景进行简短审查后，我们提出了一种基于块对角线化的方法来分析电子结构数据。该分析工具可以以三种不同的方式使用：首先，它允许检测AB Initio参考数据的问题，用于优化电子结构计算的设置。其次，通过识别最重要的耦合来利用来自块对角化的数据来开发最佳参数化糖尿病模型矩阵。第三，块对角化数据用于拟合糖尿病模型的参数，这对标准或更高的能量基型糖化方法所需的非线性配件产生最佳的初始猜测。通过封闭剂的9个电子状态的蛋白化的新方法证明了9个电子状态，以封闭形式产生完全耦合的全维（12D）PES。 （c）2016 AIP发布LLC。

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