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Time-dependent tight binding

2001; IOP Publishing; Volume: 13; Issue: 45 Linguagem: Inglês

10.1088/0953-8984/13/45/302

1361-648X

Tchavdar N. Todorov,

Molecular Junctions and Nanostructures

Starting from a Lagrangian mean-field theory, a set of time-dependent tight-binding equations is derived to describe dynamically and self-consistently an interacting system of quantum electrons and classical nuclei. These equations conserve norm, total energy and total momentum. A comparison with other tight-binding models is made. A previous tight-binding result for forces on atoms in the presence of electrical current flow is generalized to the time-dependent domain and is taken beyond the limit of local charge neutrality.