1,164 research outputs found
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
The iterative diagonalization of a sequence of large ill-conditioned
generalized eigenvalue problems is a computational bottleneck in quantum
mechanical methods employing a nonorthogonal basis for {\em ab initio}
electronic structure calculations. We propose a hybrid preconditioning scheme
to effectively combine global and locally accelerated preconditioners for rapid
iterative diagonalization of such eigenvalue problems. In partition-of-unity
finite-element (PUFE) pseudopotential density-functional calculations,
employing a nonorthogonal basis, we show that the hybrid preconditioned block
steepest descent method is a cost-effective eigensolver, outperforming current
state-of-the-art global preconditioning schemes, and comparably efficient for
the ill-conditioned generalized eigenvalue problems produced by PUFE as the
locally optimal block preconditioned conjugate-gradient method for the
well-conditioned standard eigenvalue problems produced by planewave methods
A fast and well-conditioned spectral method
A novel spectral method is developed for the direct solution of linear ordinary differential equations with variable coefficients. The method leads to matrices which are almost banded, and a numerical solver is presented that takes operations, where is the number of Chebyshev points needed to resolve the coefficients of the differential operator and is the number of Chebyshev points needed to resolve the solution to the differential equation. We prove stability of the method by relating it to a diagonally preconditioned system which has a bounded condition number, in a suitable norm. For Dirichlet boundary conditions, this reduces to stability in the standard 2-norm
A robust adaptive algebraic multigrid linear solver for structural mechanics
The numerical simulation of structural mechanics applications via finite
elements usually requires the solution of large-size and ill-conditioned linear
systems, especially when accurate results are sought for derived variables
interpolated with lower order functions, like stress or deformation fields.
Such task represents the most time-consuming kernel in commercial simulators;
thus, it is of significant interest the development of robust and efficient
linear solvers for such applications. In this context, direct solvers, which
are based on LU factorization techniques, are often used due to their
robustness and easy setup; however, they can reach only superlinear complexity,
in the best case, thus, have limited applicability depending on the problem
size. On the other hand, iterative solvers based on algebraic multigrid (AMG)
preconditioners can reach up to linear complexity for sufficiently regular
problems but do not always converge and require more knowledge from the user
for an efficient setup. In this work, we present an adaptive AMG method
specifically designed to improve its usability and efficiency in the solution
of structural problems. We show numerical results for several practical
applications with millions of unknowns and compare our method with two
state-of-the-art linear solvers proving its efficiency and robustness.Comment: 50 pages, 16 figures, submitted to CMAM
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