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arXiv:1008.1208 · Computer Physics Communications

A numerical projection technique for large-scale eigenvalue problems

Ralf Gamillscheg, Gundolf Haase, Wolfgang von der Linden

Published Jun 4, 2011• 0 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2011.05.016

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We discuss extended definitions of linear and multilinear operations such as Kronecker, Hadamard, and contracted products, and establish links between them for tensor calculus. Then we introduce effective low-rank tensor approximation techniques including Candecomp/Parafac (CP), Tucker, and tensor train (TT) decompositions with a number of mathematical and graphical representations. We also provide a brief review of mathematical properties of the TT decomposition as a low-rank approximation technique. With the aim of breaking the curse-of-dimensionality in large-scale numerical analysis, we describe basic operations on large-scale vectors, matrices, and high-order tensors represented by TT decomposition. The proposed representations can be used for describing numerical methods based on TT decomposition for solving large-scale optimization problems such as systems of linear equations and symmetric eigenvalue problems.
Based on the correspondence of projection to an eigenvalue problem via the underlying group structure, we generalize the projection algorithm proposed by Morrison et al. This algorithm is eligible for large-scale computations, because we can avoid the accumulation of errors. As an example, we apply it to the spurious c.m. motion in a multi-ℏω\hbarωℏω shell-model calculation. In comparison with Lawson's method, the present method is exact and nevertheless does not need longer CPU time. It is pointed out that the exact treatment of the spurious c.m. motion is crucial to some physical quantities.
Deep learning offers a powerful approach to quantum many-body problems via neural network wavefunctions, but their optimization remains a severe bottleneck. Existing optimization methods, including natural gradient descent and stochastic reconfiguration, suffer from spectral gap-dependent convergence that limits their effectiveness on systems fraught with competing orders and nearly degenerate ground states, such as frustrated magnets and strongly correlated electron materials. Here, we introduce Projected Inverse Iteration (PII) by re-framing the ground-state search as an eigenvalue problem. PII achieves rapid, gap-insensitive convergence while preserving the favorable polynomial computational scaling of stochastic reconfiguration. Demonstrated on challenging two-dimensional spin systems, including the highly frustrated J1J_1J1​-J2J_2J2​ model, PII outperforms standard optimization techniques and presents a promising algorithmic strategy for discovering complex quantum states in the presence of small spectral gaps. More broadly, PII can be interpreted as a novel natural gradient method tailored for eigenvalue problems, opening up its application to related challenges within deep learning.