coverletter.txt

AUTHORS:
Mark Szepieniec
Irene Yeriskin
J C Greer

TITLE:
Quasiparticle energies and lifetimes in a metallic chain model of a tunnel junction

JOURNAL:
Journal of Chemical Physics

EMAIL ADDRESS OF CORRESPONDING AUTHOR:
mark.szepieniec@tyndall.ie


Dear editors,

please find enclosed our manuscript which we hope you will find fit for
publication in the "Theoretical Methods and Algorithms" section of the
Journal of Chemical Physics.

The work represents a novel application of the Configuration Interaction
formalism to open quantum systems, in this case systems coupled to semi-
infinite leads. This coupling is achieved by adding to the Hamiltonian
a Complex Absorbing Potential term, which is carefully tailored to
reproduce the effect of a (in principle exact, but energy-dependent)
self-energy.

The advantage of our approach is that we can follow the effect of
electron correlations on the HOMO and LUMO quasiparticle peaks simply
by including more configurations in the CI expansions.

The main finding of the work, made significant by the fact that most work
in molecular electronics assumes the leads to be noninteracting, is that
inclusion of excitations on the leads causes qualitative changes in the
positions and widths of the quasiparticle peaks, which in turn affects
the junction's conductance characteristics.

We feel that Journal of Chemical Physics is the ideal venue for our work,
since it has previously published both the article initially detailing
the method of CAP generation (ref. 22 in the text), and more recent work
by the group of M Ernzerhof, who use a different method also employing
complex potentials (refs. 17,18) to describe transport through molecules
using DFT (ref. 19) and through simple model systems using CI (ref. 20).

We look forward to hearing from you at your earliest convenience.

Best regards,

Mark Szepieniec
Irene Yeriskin
Jim Greer