Grid-free ground state of molecules and transport in nanosystems

Jens Hjörleifur Bįršarson
Science Institute, University of Iceland, IS-107 Reykjavik, Iceland
e-mail: jensba@raunvis.hi.is

Abstract
To model transport through molecules one needs a description of the molecule and a transport formalism. We have implemented a grid-free DFT method to obtain the ground state of a molecule and devised a transport formalism based on the Lippmann-Schwinger equation, the integral equation of scattering. The conductance of a quasi-one-dimensional quantum wire is calculated by connecting the transport formalism with the Landauer equation.

Įgrip
Ef reikna skal straum ķ gegnum sameind er naušsynlegt aš hafa góša lżsingu į sameindinni sem og lżsingu į flutningi rafeinda. Viš höfum notaš netfrjįlsar žéttnifellafręši (DFT) ašferšir til žess aš finna grunnįstand sameinda. Einnig höfum viš sett saman lżsingu į flutningi sem byggir į heildisjöfnu śr dreififręši, svokallašri Lippmann-Schwinger jöfnu. Flutningsfręšunum og tengingu žeirra viš Landauer jöfnuna er beitt til žess aš reikna leišni ķ skammtavķr.