We propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute vibrational spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.
The PINVIT iteration can explicitly utilize a preconditioner. The construction of preconditioners in tensor formats for eigenvalue problems was considered in @cite_30 @cite_18 @cite_0 @cite_42 . The approach for a general operator @cite_42 uses Newton-Schulz iteration in order to find a good preconditioner. However, due to high amount of matrix multiplications, this approach becomes time-consuming. In order to construct a preconditioner one can use approximate inverse matrix or approximate solution of linear systems. See @cite_22 @cite_7 @cite_28 @cite_32 for solvers in tensor formats.
@cite_30 @cite_18 @cite_22 @cite_7 @cite_28 @cite_42 @cite_32 @cite_0
2098102734 2042199958 2051142108 2025033760
The paper introduces the sweeping preconditioner, which is highly efficient for iterative solutions of the variable-coefficient Helmholtz equation including very-high-frequency problems. The first central idea of this novel approach is to construct an approximate factorization of the discretized Helmholtz equation by sweeping the domain layer by layer, starting from an absorbing layer or boundary condition. Given this specific order of factorization, the second central idea is to represent the intermediate matrices in the hierarchical matrix framework. In two dimensions, both the construction and the application of the preconditioners are of linear complexity. The generalized minimal residual method (GMRES) solver with the resulting preconditioner converges in an amazingly small number of iterations, which is essentially independent of the number of unknowns. This approach is also extended to the three-dimensional case with some success. Numerical results are provided in both two and three dimensions to demonstrate the efficiency of this new approach. An iterative solution method, in the form of a preconditioner for a Krylov subspace method, is presented for the Helmholtz equation. The preconditioner is based on a Helmholtz-type differential operator with a complex term. A multigrid iteration is used for approximately inverting the preconditioner. The choice of multigrid components for the corresponding preconditioning matrix with a complex diagonal is validated with Fourier analysis. Multigrid analysis results are verified by numerical experiments. High wavenumber Helmholtz problems in heterogeneous media are solved indicating the performance of the preconditioner. We describe new algorithms of the locally optimal block preconditioned conjugate gradient (LOBPCG) method for symmetric eigenvalue problems, based on a local optimization of a three-term recurrence, and suggest several other new methods. To be able to compare numerically different methods in the class, with different preconditioners, we propose a common system of model tests, using random preconditioners and initial guesses. As the "ideal" control algorithm, we advocate the standard preconditioned conjugate gradient method for finding an eigenvector as an element of the null-space of the corresponding homogeneous system of linear equations under the assumption that the eigenvalue is known. We recommend that every new preconditioned eigensolver be compared with this "ideal" algorithm on our model test problems in terms of the speed of convergence, costs of every iteration, and memory requirements. We provide such comparison for our LOBPCG method. Numerical results establish that our algorithm is practically as efficient as the ideal'' algorithm when the same preconditioner is used in both methods. We also show numerically that the LOBPCG method provides approximations to first eigenpairs of about the same quality as those by the much more expensive global optimization method on the same generalized block Krylov subspace. We propose a new version of block Davidson's method as a generalization of the LOBPCG method. Finally, direct numerical comparisons with the Jacobi--Davidson method show that our method is more robust and converges almost two times faster. An algebraic multilevel (ML) preconditioner is presented for the Helmholtz equation in heterogeneous media. It is based on a multilevel incomplete @math factorization and preserves the inherent (complex) symmetry of the Helmholtz equation. The ML preconditioner incorporates two key components for efficiency and numerical stability: symmetric maximum weight matchings and an inverse-based pivoting strategy. The former increases the block-diagonal dominance of the system, whereas the latter controls @math for numerical stability. When applied recursively, their combined effect yields an algebraic coarsening strategy, similar to algebraic multigrid methods, even for highly indefinite matrices. The ML preconditioner is combined with a Krylov subspace method and applied as a “black-box” solver to a series of challenging two- and three-dimensional test problems, mainly from geophysical seismic imaging. The numerical results demonstrate the robustness and efficiency of the ML preconditioner, even at higher frequency regimes.