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- W2594948314 abstract "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({ψ})ψ = Eψ. 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." @default.
- W2594948314 created "2017-03-23" @default.
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- W2594948314 date "2013-03-21" @default.
- W2594948314 modified "2023-09-26" @default.
- W2594948314 title "Non-linear eigensolver-based alternative to traditional SCF methods" @default.
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