Phys. Rev. B 73, 035408 (2006) [11 pages]Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junctionReceived 11 September 2005; published 5 January 2006 A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotentials (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under plane-wave basis. The scheme is validated by calculating the optical absorption spectra for a sodium dimer and a benzene molecule. As an application of this USPP-TDDFT formalism, we compute the time evolution of a test electron packet at the Fermi energy of the left metallic lead crossing a benzene-(1,4)-dithiolate junction. A transmission probability of 5–7%, corresponding to a conductance of 4.0–5.6 μS, is obtained. These results are consistent with complex band structure estimates and Green’s function calculation results at small bias voltages. © 2006 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.73.035408
DOI:
10.1103/PhysRevB.73.035408
PACS:
73.63.−b, 71.15.−m, 78.67.−n
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.