适用于系统-浴槽分离的一种Schwarzak算法：应用于具有大振幅运动的包封分子
A Smolyak algorithm adapted to a system-bath separation: application to an encapsulated molecule with large amplitude motions
摘要：
提出了一种适用于体系-浴槽分离的严格量子模拟的Schwarzak算法。这种技术结合了稀疏网格方法与系统浴概念在一个特定的配置没有限制的形式的哈密顿量，从而实现了一个高效的收敛的激发跃迁的“系统”的一部分。我们的方法提供了一个通用的方法来克服常年收敛问题的标准的Snakak算法，并使超过100自由度的floppy分子的模拟本方法的效率进行了说明的模拟H $_2$笼在一个sII笼形水合物包括两种笼模式。通过增加水分子的简正模数目，使跃迁能收敛。我们的结果证实了H $_2$分子的平移和旋转（$j=1$）跃迁的三重态分裂。此外，它们显示出相对于刚性笼中的平移过渡略有增加。
英文摘要：
A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the Hamiltonian, thus achieving a highly efficient convergence of the excitation transitions for the "system" part. Our approach provides a general way to overcome the perennial convergence problem for the standard Smolyak algorithm and enables the simulation of floppy molecules with more than a hundred degrees of freedom.The efficiency of the present method is illustrated on the simulation of H$_2$ caged in an sII clathrate hydrate including two kinds of cage modes. The transition energies are converged by increasing the number of normal modes of water molecules. Our results confirm the triplet splittings of both translational and rotational ($j=1$) transitions of the H$_2$ molecule. Furthermore, they show a slight increase of the translational transitions with respect to the ones in a rigid cage.
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