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Self-consistent-field calculations using Chebyshev-filtered subspace iteration. (English) Zbl 1105.65111
Summary: The power of density functional theory is often limited by the high computational demand in solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method presented in this paper replaces the explicit eigenvalue calculations by an approximation of the wanted invariant subspace, obtained with the help of well-selected Chebyshev polynomial filters. In this approach, only the initial SCF iteration requires solving an eigenvalue problem, in order to provide a good initial subspace. In the remaining SCF iterations, no iterative eigensolvers are involved. Instead, Chebyshev polynomials are used to refine the subspace. The subspace iteration at each step is easily five to ten times faster than solving a corresponding eigenproblem by the most efficient eigen-algorithms. Moreover, the subspace iteration reaches self-consistency within roughly the same number of steps as an eigensolver-based approach. This results in a significantly faster SCF iteration.

MSC:
65N25 Numerical methods for eigenvalue problems for boundary value problems involving PDEs
35P15 Estimates of eigenvalues in context of PDEs
35P30 Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs
Software:
ARPACK; eigs
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