格林函数的可标度近似估计非简谐能量修正
Scalable approximation of Green's function for estimation of anharmonic energy corrections
摘要：
本文提出了一种基于分离积分的方法来估计二阶图解振动多体格林函数体系中分子能量和振动的非谐修正。将这种方法扩展到更大分子的一个严重瓶颈是格林函数的存储随分子中原子的数量呈指数级变化。在这篇文章中，我们提出了一种方法，克服了这一限制，近似的格林函数的分层塔克张量格式。我们说明，存储成本是线性的尺寸，因此可以得到精确的表示的格林函数的分子的任何大小。将该方法应用于分子能量的二阶修正，说明了该方法的优越性。
英文摘要：
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck in extending this approach to bigger molecules is that the storage of the Green's function scales exponentially with the number of atoms in the molecule. In this article, we present a method that overcomes this limitation by approximating the Green's function in the Hierarchical Tucker tensor format. We illustrate that the storage cost is linear in dimension and hence one can obtain accurate representations of the Green's function for a molecule of any size. Application of this method to estimate the second-order correction to energy of molecules illustrates the advantage of this approach.
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