Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods
Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods
复制标题
高效计算束缚态谱：多配置时间相关 Hartree 和滤波器对角化方法的混合方法
DOI：
10.1063/1.1334618
复制
发表时间：
2001
影响因子：
4.4
通讯作者：
H. Meyer
中科院分区：
文献类型：
--
作者：
M. Beck;H. Meyer
本文提出了一种测定分子或团簇束缚态光谱的新方法。在我们的方法中，波包的传播进行，利用多配置的时间相关的Hartree计划的效率，产生自相关函数。从这一点，一个准确的光谱提取采用过滤器对角化过程。这种混合方法的准确性证明了将其应用到二氧化碳的光谱。与基于数值精确波包传播的滤波器对角化方案和使用Lanczos算法的矩阵对角化方案相比，我们的方法被证明是更有效的。该方法可以很容易地推广到共振态的处理。
We present a new approach for determining bound-state spectra of molecules or clusters. In our approach a wave packet propagation is performed, which exploits the efficiency of the multi-configuration time-dependent Hartree scheme, to produce an autocorrelation function. From this, an accurate spectrum is extracted employing the filter-diagonalization procedure. The accuracy of this hybrid method is demonstrated by applying it to the spectrum of carbon dioxide. Compared with the filter-diagonalization scheme based on a numerically exact wave packet propagation and with a matrix diagonalization using the Lanczos algorithm, our approach turns out to be more efficient. The method can easily be generalized to the treatment of resonant states.