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Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2018-02-02 00:00:00 , DOI: 10.1021/acs.jctc.7b01258
Simon P. Neville 1 , Michael S. Schuurman 1, 2
Affiliation  

We report how imaginary time wavepacket propagation may be used to efficiently calculate the lowest-lying eigenstates of the electronic Hamiltonian. This approach, known as the relaxation method in the quantum dynamics community, represents a fundamentally different approach to the solution of the electronic eigenvalue problem in comparison to traditional iterative subspace diagonalization schemes such as the Davidson and Lanczos methods. In order to render the relaxation method computationally competitive with existing iterative subspace methods, an extended short iterative Lanczos wavepacket propagation scheme is proposed and implemented. In the examples presented here, we show that by using an efficient wavepacket propagation algorithm the relaxation method is, at worst, as computationally expensive as the commonly used block Davidson–Liu algorithm, and in certain cases, significantly less so.

中文翻译:

利用波包传播有效求解电子特征值问题

我们报告了如何利用虚构的时间波包传播来有效地计算电子哈密顿量的最低本征态。与传统的迭代子空间对角化方案(例如Davidson和Lanczos方法)相比,这种方法在量子动力学领域被称为弛豫方法,它代表了一种根本不同的解决电子特征值问题的方法。为了使松弛方法在计算上与现有的迭代子空间方法相竞争,提出并实现了扩展的短迭代Lanczos波包传播方案。在此处显示的示例中,我们表明,通过使用有效的波包传播算法,松弛方法在最坏的情况下是:
更新日期:2018-02-02
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