Block iterative eigensolvers for sequences of correlated eigenvalue problems

DOI10.1016/J.CPC.2013.06.017zbMATH Open1349.81016arXiv1206.3768OpenAlexW2132171904MaRDI QIDQ340074FDOQ340074

Authors: Edoardo Di Napoli, Mario Berljafa 

Publication date: 11 November 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

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.

Full work available at URL: https://arxiv.org/abs/1206.3768

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zbMATH Keywords

density functional theoryblock iterative eigensolverseigensolver performanceFLAPWsequence of generalized eigenproblems

Mathematics Subject Classification ID

Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Computational methods for problems pertaining to quantum theory (81-08)

Cites Work

• LAPACK Users' Guide
• PRIMME: preconditioned iterative multimethod eigensolver -- methods and software description
• ScaLAPACK Users' Guide
• Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
• Numerical methods for large eigenvalue problems
• Decay properties of spectral projectors with applications to electronic structure
• A Krylov--Schur algorithm for large eigenproblems
• Title not available (Why is that?)
• Correlations in sequences of generalized eigenproblems arising in density functional theory
• A Chebyshev–Davidson Algorithm for Large Symmetric Eigenproblems
• A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems
• Self-consistent-field calculations using Chebyshev-filtered subspace iteration
• Block Krylov-Schur method for large symmetric eigenvalue problems

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

Uses Software

• LAPACK
• ScaLAPACK
• WIEN2k
• FLEUR
• exciting
• Elk
• PARSEC

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