论文标题

适用于电子基态计算的自适应DIIS算法的收敛分析

Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations

论文作者

Chupin, Maxime, Dupuy, Mi-Song, Legendre, Guillaume, Séré, Eric

论文摘要

本文介绍了一种通用算法,用于解决定点问题的解决方案,我们称为\ emph {anderson--pulay加速度}。该家族包括DIIS技术及其变体有时称为换向器-DII,均在1980年代由Pulay引入,以加速量子化学中自洽场程序的融合,以及相关的Anderson加速,该加速可以追溯到1960年代,以及他们启发的技术的财富。这样的方法旨在通过组合几个迭代量来加速任何定点迭代方法的收敛,以便在每个步骤中生成下一个迭代。此外推过程的特征在于其\ emph {depth},即存储的先前迭代的数量,这是该方法效率的关键参数。通常将其固定为经验价值。在目前的工作中,我们考虑了两个参数驱动的机制,使深度沿迭代变化。在第一个中,深度会增长,直到不再满足某种不良条件为止。然后将存储的迭代(保存最后一个)被丢弃,方法“重新启动”。在第二个中,我们通过在每个步骤中消除一些最古老,最不重要的迭代来连续适应深度。在抽象和一般的环境中,我们在自然假设下证明了这两种自适应安德森方法的局部收敛和加速度,并且我们表明,从理论上讲,一个人可以与每个人都能达到超线性收敛速率。然后,我们研究了它们在量子化学计算中的行为。这些数值实验表明,这两种自适应变体都比标准固定深度方案表现出更快的收敛性,并且平均每次迭代需要减少计算工作。对DII的已知事实的回顾,尤其是它与安德森加速度的联系以及一些多欧类型的准牛顿方法,这项研究得到了补充。

This paper deals with a general class of algorithms for the solution of fixed-point problems that we refer to as \emph{Anderson--Pulay acceleration}. This family includes the DIIS technique and its variant sometimes called commutator-DIIS, both introduced by Pulay in the 1980s to accelerate the convergence of self-consistent field procedures in quantum chemistry, as well as the related Anderson acceleration which dates back to the 1960s, and the wealth of techniques they have inspired. Such methods aim at accelerating the convergence of any fixed-point iteration method by combining several iterates in order to generate the next one at each step. This extrapolation process is characterised by its \emph{depth}, i.e. the number of previous iterates stored, which is a crucial parameter for the efficiency of the method. It is generally fixed to an empirical value. In the present work, we consider two parameter-driven mechanisms to let the depth vary along the iterations. In the first one, the depth grows until a certain nondegeneracy condition is no longer satisfied; then the stored iterates (save for the last one) are discarded and the method "restarts". In the second one, we adapt the depth continuously by eliminating at each step some of the oldest, less relevant, iterates. In an abstract and general setting, we prove under natural assumptions the local convergence and acceleration of these two adaptive Anderson--Pulay methods, and we show that one can theoretically achieve a superlinear convergence rate with each of them. We then investigate their behaviour in quantum chemistry calculations. These numerical experiments show that both adaptive variants exhibit a faster convergence than a standard fixed-depth scheme, and require on average less computational effort per iteration. This study is complemented by a review of known facts on the DIIS, in particular its link with the Anderson acceleration and some multisecant-type quasi-Newton methods.

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