Semiempirical andab initio calculations of the full configuration interaction using iterated Krylov’s spaces
Semiempirical andab initio calculations of the full configuration interaction using iterated Krylov’s spaces
复制标题
使用迭代克雷洛夫空间对完整构型相互作用进行半经验和从头计算
DOI：
10.1007/bf02768801
复制
发表时间：
1997
影响因子：
0.8
通讯作者：
A. V. Luzanov
中科院分区：
文献类型：
--
作者：
V. Ivanov;A. V. Luzanov
以前提出的算法计算全组态相互作用的波动算子的变分矩阵涉及到相应的不完整的特征值问题的数值解的基础上迭代Krylov的子空间。在实践中，这意味着使用多步梯度法作为Lanczos方法的特殊版本。该算法的高效率，它可以很容易地用于个人计算机计算，证明了特定的从头计算的全组态相互作用的氦和铍原子，以及通过半经验计算的π壳的萘和联苯。该算法是特别的援助，在获得众多的激发态，这是用于确定各种光谱总和（极化率，货车范德华相互作用常数，和光电离截面）。
The algorithm proposed previously for calculating the full configuration interaction using the variation matrix of the wave operator involves the numerical solution of the corresponding incomplete eigenvalue problem based on iterated Krylov’s subspaces. In practice, that means using the multistep gradient method as a special version of the Lanczos method. The high efficiency of this algorithm, which can readily be used in personal computer calculations, is proved by particular ab initio calculations of the full configuration interaction for the helium and beryllium atoms as well as by semiempirical calculations of π-shells for naphthalene and diphenylene. The algorithm is of particular assistance in obtaining numerous excited states, which are used for determining various spectral sums (polarizability, van der Waals interaction constants, and photoionization cross sections).