Density functional calculations of nanoscale conductance

Abstract

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, XC corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schroedinger equation to a Master equation.

topical review, 28 pages, updated version with some revisions

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Cited by in corpus (10)

• Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
• Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach
• Stroboscopic wavepacket description of non-equilibrium many-electron problems
• The Role of Bound States in Time-Dependent Quantum Transport
• Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
• Understanding the electroluminescence emitted by single molecules in scanning tunneling microscopy experiments
• Interacting electrons in the Aharonov-Bohm interferometer
• Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime
• Density-functional theory of nonequilibrium tunneling
• On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited