Block iterative eigensolvers for sequences of correlated eigenvalue problems
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Abstract: In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was demonstrated that, contrary to belief, successive eigenproblems in a sequence are strongly correlated with one another. In particular, by monitoring the subspace angles between eigenvectors of successive eigenproblems, it was shown that these angles decrease noticeably after the first few iterations and become close to collinear. This last result suggests that we can manipulate the eigenvectors, solving for a specific eigenproblem in a sequence, as an approximate solution for the following eigenproblem. In this work we present results that are in line with this intuition. We provide numerical examples where opportunely selected block iterative eigensolvers benefit from the reuse of eigenvectors by achieving a substantial speed-up. The results presented will eventually open the way to a widespread use of block iterative eigensolvers in ab initio electronic structure codes based on the LAPW approach.
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Cites work
- scientific article; zbMATH DE number 49526 (Why is no real title available?)
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Cited in
(5)- On the quadratic convergence of the complex HZ method for the positive definite generalized eigenvalue problem
- Correlations in sequences of generalized eigenproblems arising in density functional theory
- High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
- The high relative accuracy of the HZ method
- A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering
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