Many-body treatment of quantum transport through single molecules

Details Many-body treatment of quantum transport through single molecules Many-body treatment of quantum transport through single molecules

2008-03-19

arxiv.org/abs/0803.2756v2

Physics

Condensed Matter

Materials Science

A revised and significantly expanded treatment is given in arXiv:0812.0867

Scientific paper

We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate the linear and non-linear transport properties of a benzenedithiol molecule covalently bonded to two gold electrodes at room temperature, eliminating all free parameters by comparing the calculated thermopower and linear-conductance with experiment. The resulting `molecular diamond' structure exhibits experimentally observed many-body effects inaccessible to mean-field approaches.

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