487 research outputs found

    The INTERNODES method for applications in contact mechanics and dedicated preconditioning techniques

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    The mortar finite element method is a well-established method for the numerical solution of partial differential equations on domains displaying non-conforming interfaces. The method is known for its application in computational contact mechanics. However, its implementation remains challenging as it relies on geometrical projections and unconventional quadrature rules. The INTERNODES (INTERpolation for NOn-conforming DEcompositionS) method, instead, could overcome the implementation difficulties thanks to flexible interpolation techniques. Moreover, it was shown to be at least as accurate as the mortar method making it a very promising alternative for solving problems in contact mechanics. Unfortunately, in such situations the method requires solving a sequence of ill-conditioned linear systems. In this paper, preconditioning techniques are designed and implemented for the efficient solution of those linear systems

    Verified partial eigenvalue computations using contour integrals for Hermitian generalized eigenproblems

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    We propose a verified computation method for partial eigenvalues of a Hermitian generalized eigenproblem. The block Sakurai-Sugiura Hankel method, a contour integral-type eigensolver, can reduce a given eigenproblem into a generalized eigenproblem of block Hankel matrices whose entries consist of complex moments. In this study, we evaluate all errors in computing the complex moments. We derive a truncation error bound of the quadrature. Then, we take numerical errors of the quadrature into account and rigorously enclose the entries of the block Hankel matrices. Each quadrature point gives rise to a linear system, and its structure enables us to develop an efficient technique to verify the approximate solution. Numerical experiments show that the proposed method outperforms a standard method and infer that the proposed method is potentially efficient in parallel.Comment: 15 pages, 4 figures, 1 tabl

    Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition

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    We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While the cost of conventional AFQMC calculations in Gaussian bases scales as O(N4)\mathcal{O}(N^4) where NN is the size of the basis, we show that ground-state energies can be computed through tensor decomposition with reduced memory requirements and sub-quartic scaling. The algorithm is applied to hydrogen chains and square grids, water clusters, and hexagonal BN. In all cases we observe significant memory savings and, for larger systems, reduced, sub-quartic simulation time.Comment: 14 pages, 13 figures, expanded dataset and tex

    GMRES-Accelerated ADMM for Quadratic Objectives

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    We consider the sequence acceleration problem for the alternating direction method-of-multipliers (ADMM) applied to a class of equality-constrained problems with strongly convex quadratic objectives, which frequently arise as the Newton subproblem of interior-point methods. Within this context, the ADMM update equations are linear, the iterates are confined within a Krylov subspace, and the General Minimum RESidual (GMRES) algorithm is optimal in its ability to accelerate convergence. The basic ADMM method solves a Îș\kappa-conditioned problem in O(Îș)O(\sqrt{\kappa}) iterations. We give theoretical justification and numerical evidence that the GMRES-accelerated variant consistently solves the same problem in O(Îș1/4)O(\kappa^{1/4}) iterations for an order-of-magnitude reduction in iterations, despite a worst-case bound of O(Îș)O(\sqrt{\kappa}) iterations. The method is shown to be competitive against standard preconditioned Krylov subspace methods for saddle-point problems. The method is embedded within SeDuMi, a popular open-source solver for conic optimization written in MATLAB, and used to solve many large-scale semidefinite programs with error that decreases like O(1/k2)O(1/k^{2}), instead of O(1/k)O(1/k), where kk is the iteration index.Comment: 31 pages, 7 figures. Accepted for publication in SIAM Journal on Optimization (SIOPT
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