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 -