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Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
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DOI：10.1016/j.jcp.2013.03.030.png)
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Abstract
En 中文
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Pt-2, Au-2, TlF, and Bi2Se3 indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements. (C) 2013 Elsevier Inc. All rights reserved.
Keywords:
Relativistic density functional theory
Dirac-Kohn-Sham equations
Spin-orbit coupling
Iterative methods
LOBPCG-F
Variational collapse
Spectral pollution
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