Time-dependent simulation of conduction through a molecule

Authors
Tomfohr, JK Sankey, OF
Citation
Jk. Tomfohr et Of. Sankey, Time-dependent simulation of conduction through a molecule, PHYS ST S-B, 226(1), 2001, pp. 115-123
Citations number
13
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
ISSN journal
03701972 → ACNP
Volume
226
Issue
1
Year of publication
2001
Pages
115 - 123
Database
ISI
SICI code
0370-1972(200107)226:1<115:TSOCTA>2.0.ZU;2-S
Abstract
We present a method for performing time-dependent simulations of electron c onduction through molecules. The method is based on the time-dependent Schr odinger equation recast as a matrix equation using a basis of non-orthogona l local orbitals. We present the basic theory and show the results of a sim ulation of conduction through benzene 1,4-dithiolate. A comparison with exp erimental data and with the results of the Green's function scattering theo ry of the conductivity of a molecule is made.