Tensor decomposition in potential energy surface representations.
Tensor decomposition in potential energy surface representations.
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DOI：
10.1063/1.4962368
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发表时间：
2016-09
期刊：
影响因子：
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通讯作者：
L. Ostrowski;B. Ziegler;G. Rauhut
中科院分区：
文献类型：
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作者：
L. Ostrowski;B. Ziegler;G. Rauhut
为了减少振动相关方法中的操作计数，例如，振动组态相互作用（VCI）理论，张量分解方法已被应用到多维势能面（PES）的解析表示。它示出，在一个多模式扩展的PES中的各个n-模式耦合项内的系数的分解是可行的，并允许方便的收缩一维积分与这些新确定的因子矩阵。一旦适当地选择因子矩阵的秩，一组小分子的最终VCI频率的偏差被发现可以忽略不计。建议有意义的排名和不同的算法进行了讨论。
In order to reduce the operation count in vibration correlation methods, e.g., vibrational configuration interaction (VCI) theory, a tensor decomposition approach has been applied to the analytical representations of multidimensional potential energy surfaces (PESs). It is shown that a decomposition of the coefficients within the individual n-mode coupling terms in a multimode expansion of the PES is feasible and allows for convenient contractions of one-dimensional integrals with these newly determined factor matrices. Deviations in the final VCI frequencies of a set of small molecules were found to be negligible once the rank of the factors matrices is chosen appropriately. Recommendations for meaningful ranks are provided and different algorithms are discussed.