Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method.
Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method.
复制标题
DOI：
10.1021/acs.jpca.5b04642
复制
发表时间：
2015-06
期刊：
影响因子：
--
通讯作者：
S. Ndengué;R. Dawes;F. Gatti;H. Meyer
中科院分区：
文献类型：
--
作者：
S. Ndengué;R. Dawes;F. Gatti;H. Meyer
采用改进的复吸收势（CAP）弛豫方法，利用Heidelberg多组态含时Hartree（MCTDH）程序计算了甲酰基自由基（HCO）的共振态.为了对这种方法进行基准测试，这里使用了与其他三种方法开发研究中使用的势能面相同的势能面。结果发现，基于MCDH的方法能够准确和有效地计算90个共振态高达超过1 eV以上的解离极限。非常接近的协议获得的能量和宽度（寿命）计算使用MCTDH与以前报道的其他三个CAP为基础的方法，分别涉及过滤器对角化，预处理复对称Lanczos算法，和非埃尔米特实数Lanczos方法。在这个基准研究中实现的高精度支持MCTDH的适用性，在较大的系统中，增加的维数使MCTDH的效率有利的共振的研究。
The improved relaxation method with a complex absorbing potential (CAP) was used to compute resonance states of the formyl radical (HCO) using the Heidelberg multi-configuration time-dependent Hartree (MCTDH) program. To benchmark this approach, the same potential energy surface as was used in three other method development studies was used here. It was found that the MCTDH-based approach was able to accurately and efficiently compute 90 resonance states up to more than 1 eV above the dissociation limit. Extremely close agreement was obtained for energies and widths (lifetimes) calculated using MCTDH compared with those reported previously for three other CAP-based approaches that separately involved filter-diagonalization, a preconditioned complex-symmetric Lanczos algorithm, and a non-Hermitian real-arithmatic Lanczos method. The high accuracy achieved in this benchmark study supports the applicability of MCTDH to the study of resonances in larger systems in which increased dimensionality makes the efficiency of MCTDH advantageous.