TY - JOUR
T1 - Self-consistent-field calculations using Chebyshev-filtered subspace iteration
AU - Zhou, Yunkai
AU - Saad, Yousef
AU - Tiago, Murilo L.
AU - Chelikowsky, James R.
N1 - Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 2006/11/20
Y1 - 2006/11/20
N2 - 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.
AB - 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.
KW - Chebyshev polynomial filter
KW - Density functional theory
KW - Eigenproblem
KW - Real-space pseudopotential
KW - Self-consistent-field
KW - Subspace iteration
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U2 - 10.1016/j.jcp.2006.03.017
DO - 10.1016/j.jcp.2006.03.017
M3 - Article
AN - SCOPUS:33750366486
VL - 219
SP - 172
EP - 184
JO - Journal of Computational Physics
JF - Journal of Computational Physics
SN - 0021-9991
IS - 1
ER -