6533b7d0fe1ef96bd125b901
RESEARCH PRODUCT
On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited
Y. GarciaJc. Sancho-garciasubject
Condensed Matter - Materials ScienceCondensed Matter - Mesoscale and Nanoscale PhysicsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Materials Science (cond-mat.mtrl-sci)FOS: Physical sciencesdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-09-05 |