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• W2024773622 abstract "We develop a method for high-speed and high-accuracy first-principles calculations to derive the ground-state electronic structure by directly minimizing the energy functional. Making efficient use of the advantages of the real-space finite-difference method, we apply arbitrary boundary conditions and employ spatially localized orbitals. These advantages enable us to calculate the ground-state electronic structure of a nanostructure sandwiched between crystalline electrodes. The framework of this method and numerical examples for metallic nanowires are presented." @default.
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• W2024773622 date "2004-01-01" @default.
• W2024773622 modified "2023-10-12" @default.
• W2024773622 title "First-principles Calculation Method for Electronic Structures of Nanojunctions Suspended between Semi-infinite Electrodes" @default.
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• W2024773622 doi "https://doi.org/10.2320/matertrans.45.1419" @default.
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