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• W1979884429 abstract "Replacing diagonalization in a density-functional code by an order-N algorithm does not automatically produce large efficiency gains, at least for system sizes accessible to the current generation of computers. However, both efficiency and conceptual advantages do arise from the transfer of local electronic structure between locally similar, but globally different systems. Order-N methods produce potentially transferable local electronic structure. For practical applications, it is desirable that electronic structure be transferable between subsystems of similar yet somewhat different geometry. We show, in the context of molecular deformations of a simple hydrocarbon system, that this can be accomplished by combining a transfer prescription with the Harris functional. We show proof of principle and discuss the resulting efficiency gains. textcopyright{} 1996 The American Physical Society." @default.
• W1979884429 created "2016-06-24" @default.
• W1979884429 creator A5003303498 @default.
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• W1979884429 date "1996-12-15" @default.
• W1979884429 modified "2023-09-29" @default.
• W1979884429 title "Robust localized-orbital transferability using the Harris functional" @default.
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• W1979884429 doi "https://doi.org/10.1103/physrevb.54.16515" @default.
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