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Non-linear eigensolver-based alternative to traditional SCF methods
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DOI：10.1063/1.4804419.png)
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摘要
En 中文
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem, i.e., H({psi})psi = E psi. This new scheme is derived from a generalization of the FEAST eigenvalue algorithm to account for the non-linearity of the Hamiltonian with the occupied eigenvectors. Using a series of numerical examples and the density functional theory-Kohn/Sham model, it will be shown that our approach can outperform the traditional SCF mixing-scheme techniques by providing a higher converge rate, convergence to the correct solution regardless of the choice of the initial guess, and a significant reduction of the eigenvalue solve time in simulations. (C) 2013 AIP Publishing LLC.
Keyword:
CONVERGENCE ACCELERATION
ALGORITHM
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
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