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Phys. Rev. B 73, 035408 (2006) [11 pages]

Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction

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Xiaofeng Qian,¹ Ju Li,² Xi Lin,¹ and Sidney Yip¹
¹Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
²Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio 43210, USA

Received 11 September 2005; published 5 January 2006

Apractical computational scheme based on time-dependent density functional theory (TDDFT)and ultrasoft pseudopotentials (USPP) is developed to study electron dynamicsin real time. A modified Crank-Nicolson time-stepping algorithm is adopted,under plane-wave basis. The scheme is validated by calculating theoptical absorption spectra for a sodium dimer and a benzenemolecule. As an application of this USPP-TDDFT formalism, we computethe time evolution of a test electron packet at theFermi energy of the left metallic lead crossing a benzene-(1,4)-dithiolatejunction. A transmission probability of 5–7%, corresponding to a conductanceof 4.0–5.6 µS, is obtained. These results are consistent with complexband structure estimates and Green's function calculation results at smallbias 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 73.63.-b Electronic transport in nanoscale materials and structures 71.15.-m Methods of electronic structure calculations (condensed matter) 78.67.-n Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures YEAR: 2006
KEYWORDS:	organic compounds, density functional theory, pseudopotential methods, Green's function methods, Fermi level, band structure, electrical conductivity, molecular electronics

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