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• W3100805122 abstract "Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir and Wingreen, and we discuss some applications and accompanying pitfalls and restrictions of this approach. Quite recently papers have begun to appear where inelastic effects are discussed, treated with models where the parameters are determined via ab initio methods, and we illustrate these new developments by describing our own work on transport in atomic gold wires." @default.
• W3100805122 created "2020-11-23" @default.
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• W3100805122 date "2006-04-01" @default.
• W3100805122 modified "2023-10-05" @default.
• W3100805122 title "Modelling of inelastic effects in molecular electronics" @default.
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• W3100805122 doi "https://doi.org/10.1088/1742-6596/35/1/029" @default.
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