Quantum transport in a single molecular junction
نویسندگان
چکیده
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . xxiii 1 The Beginning of Molecular Electronics . . . . . . . . . . . . . . . . . . . . . 1 2 Modern Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . 7 2.1 Quantum Many-body Theory . . . . . . . . . . . . . . . . . . . . . . . . . 7 2.2 The Born-Oppenheimer Approximation . . . . . . . . . . . . . . . . . . . 9 2.3 Hartree Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 2.4 Hartree-Fock Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 2.5 Density Functional Theory (DFT) . . . . . . . . . . . . . . . . . . . . . . 14 2.6 Kohn-Sham formulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 2.7 Modern Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . 21 vii 3 Quantum Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 3.
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