Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies.
Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies.
复制标题
求解相关振动结构方法的特征值方程：预处理和目标策略。
DOI：
10.1063/1.3154382
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
O. Christiansen
中科院分区：
文献类型：
--
作者：
W. Győrffy;P. Seidler;O. Christiansen
结合Davidson和Olsen方法，提出了各种预条件和本征向量目标策略，用于求解振动组态相互作用、响应推广和振动耦合簇响应理论中遇到的本征方程。目标的方法允许显着的灵活性和鲁棒性，在计算选定的振动状态，这是特别重要的，在经常发生的，但不平凡的情况下，近简并。我们研究了基于模式激励水平的普遍适用的预处理方案的效果，旨在提高更标准的对角预处理方法的鲁棒性。虽然提高收敛速度一般可以通过这些预处理器的层次结构来实现，但该策略并不总是有益的CPU时间。在甲醛的泛音振动态和氟乙烯、氯乙烯、溴乙烯和萘的基态的计算中证明了该方法的特点。
Various preconditioners and eigenvector targeting strategies in combination with the Davidson and Olsen methods are presented for solving eigenvalue equations encountered in vibrational configuration interaction, its response generalization, and vibrational coupled cluster response theory. The targeting methods allow significant flexibility and robustness in computing selected vibrational states, which are particularly important in the often occurring but nontrivial cases of near degeneracies. We have investigated the effect of a mode-excitation level-based generally applicable preconditioning scheme aiming to improve the robustness of the more standard diagonal preconditioning method. Although increasing convergence rates may be achieved in general through a hierarchy of these preconditioners, the strategy is not always beneficial in terms of CPU time. Features of the methods are demonstrated in calculations of the overtone vibrational states of formaldehyde and the fundamental states of vinyl fluoride, vinyl chloride, vinyl bromide, and naphthalene.