On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited

Abstract

We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in Density-Functional Theory when applied to quantum transport. This is done through partial substitution of the local exchange term in the functional by the nonlocal Hartree-Fock exchange. As a non-trivial example of this effect we revisit the smallest molecular bridge studied so far: a Hydrogen molecule placed in between Platinum nanocontacts. When applied to this system the value of the conductance diminishes as compared to the local-exchange-only value, which is in close agreement with results predicted from Time-Dependent Current-Density-Functional Theory. Our results issue a warning message on recent claims of perfect transparency of a Hydrogen molecule in Platinum nanocontacts.

References in corpus (6)

• Time-dependent density functional theory: Past, present, and future
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
• Density functional calculations of nanoscale conductance
• The Role of the Exchange-Correlation Potential in ab initio Electron Transport Calculations
• Coulomb blockade in electron transport through a C${}_{60}$ molecule from first principles
• Conductance and polarization in quantum junctions