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Time‐Dependent Simulation of Conduction through a Molecule
Author(s) -
Tomfohr John K.,
Sankey Otto F.
Publication year - 2001
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200107)226:1<115::aid-pssb115>3.0.co;2-5
Subject(s) - thermal conduction , scattering , molecule , atomic orbital , matrix (chemical analysis) , conduction electron , physics , electron scattering , function (biology) , basis (linear algebra) , schrödinger equation , electron , statistical physics , molecular physics , quantum mechanics , chemistry , mathematics , geometry , chromatography , evolutionary biology , biology
We present a method for performing time‐dependent simulations of electron conduction through molecules. The method is based on the time‐dependent Schrödinger equation recast as a matrix equation using a basis of non‐orthogonal local orbitals. We present the basic theory and show the results of a simulation of conduction through benzene 1,4‐dithiolate. A comparison with experimental data and with the results of the Green's function scattering theory of the conductivity of a molecule is made.