Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations.

Journal of Chemical Theory and Computation, American Chemical Society (ACS), ISSN 1549-9618

Volume 11, 4, 2015

DOI:10.1021/ct501114q, Dimensions: pub.1055425473, PMID: 26574363,



  1. (1) Aarhus University, grid.7048.b, AU






The direct inversion of the iterative subspace (DIIS) convergence acceleration algorithm is used in most electronic structure programs to solve the nonlinear coupled cluster amplitude equations. When the DIIS algorithm is used, the storage of previous trial vectors may become a bottleneck and the discarding of trial vectors may lead to a degradation of the convergence or even divergence. We discuss an alternative way of storing information from trial vectors where only the last three trial vectors are needed to maintain the convergence of the full set of previous trial vectors, and which requires only minor modifications of an existing DIIS code.


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