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• W3204153030 startingPage "111127" @default.
• W3204153030 abstract "We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is based on a theoretically sound, accurate and inexpensive model for the energy as a function of the damping parameter. In contrast to usual damped SCF schemes, the resulting algorithm is fully automatic and does not require the user to select a damping. We successfully apply it to a wide range of challenging systems, including elongated supercells, surfaces and transition-metal alloys." @default.
• W3204153030 created "2021-10-11" @default.
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• W3204153030 date "2022-06-01" @default.
• W3204153030 modified "2023-10-06" @default.
• W3204153030 title "A robust and efficient line search for self-consistent field iterations" @default.
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• W3204153030 doi "https://doi.org/10.1016/j.jcp.2022.111127" @default.
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