Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.
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DOI：
10.1063/1.4965712
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发表时间：
2016-10
期刊：
影响因子：
--
通讯作者：
Haobin Wang;M. Thoss
中科院分区：
文献类型：
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作者：
Haobin Wang;M. Thoss
在交互图中实现多层多配置时相关哈特里（ML-MCTDH）方法，可以更有效地描述相关效应。结果表明，通过适当选择零阶哈密顿量，可以消除原始Schrödinger图中存在的人为相关性。因此，通过时间相关的幺正变换得到交互图中的算子，与ML-MCTDH算法的其他部分相比，计算成本可以忽略不计。应用于分子结中振动耦合电荷输运模型证明了该方法的有效性。
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is implemented in the interaction picture to allow a more effective description of correlation effects. It is shown that the artificial correlation present in the original Schrödinger picture can be removed with an appropriate choice of the zeroth-order Hamiltonian. Thereby, operators in the interaction picture are obtained through time-dependent unitary transformations, which have negligible computational cost compared with other parts of the ML-MCTDH algorithm. The efficiency of the method is demonstrated by application to a model of vibrationally coupled charge transport in molecular junctions.