Time-dependent bond-current functional theory for lattice Hamiltonians: fundamental theorem and application to electron transport

Chemical Physics 391, 164 (2011)

Time-dependent bond-current functional theory for lattice Hamiltonians: fundamental theorem and application to electron transport

S. Kurth, G. Stefanucci

The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however, the basis set is discrete and the system is effectively described by a lattice Hamiltonian. We point out the difficulties of generalizing the Runge-Groos proof to the discrete case and thereby endorse the recently proposed TD bond-current functional theory (BCFT) as a viable alternative. TDBCFT is based on a one-to-one correspondence between TD Peierl’s phases and TD bond-currents of lattice systems. We apply the TDBCFT formalism to electronic transport through a simple interacting device weakly coupled to two biased non-interacting leads. We employ Kohn-Sham Peierls phases which are discontinuous functions of the density, a crucial property to describe Coulomb blockade. As shown by explicit time propagations, the discontinuity may prevent the biased system from ever reaching a steady state.

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http://dx.doi.org/10.1016/j.chemphys.2011.01.016

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