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Reduced‐cost sparsity‐exploiting algorithm for solving coupled‐cluster equations
Author(s) -
Brabec Jiri,
Yang Chao,
Epifanovsky Evgeny,
Krylov Anna I.,
Ng Esmond
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24293
Subject(s) - convergence (economics) , coupled cluster , algorithm , amplitude , cluster (spacecraft) , newton's method , computer science , mathematics , mathematical optimization , nonlinear system , physics , quantum mechanics , molecule , economics , programming language , economic growth
We present an algorithm for reducing the computational work involved in coupled‐cluster (CC) calculations by sparsifying the amplitude correction within a CC amplitude update procedure. We provide a theoretical justification for this approach, which is based on the convergence theory of inexact Newton iterations. We demonstrate by numerical examples that, in the simplest case of the CCD equations, we can sparsify the amplitude correction by setting, on average, roughly 90% nonzero elements to zeros without a major effect on the convergence of the inexact Newton iterations.