Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
| dc.creator | Qian, Xiaofeng | |
| dc.creator | Li, Ju | |
| dc.creator | Lin, Xi | |
| dc.creator | Yip, Sidney | |
| dc.date | 2005-10-24 | |
| dc.date.accessioned | 2026-07-07T06:45:28Z | |
| dc.date.available | 2026-07-07T06:45:28Z | |
| dc.description | A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis. The scheme is validated by calculating the optical absorption spectra for sodium dimer and 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 4.0-5.6muS, is obtained. These results are consistent with complex band structure estimates, and Green's function calculation results at small bias voltages. | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0510643 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0510643 | |
| dc.identifier | Phys. Rev. B 73,035408 (2006) | |
| dc.identifier | doi:10.1103/PhysRevB.73.035408 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/103050 | |
| dc.subject | Materials Science | |
| dc.title | Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction | |
| dc.type | text |