30 citations · 30 across the 4 of their papers we have counts for
4 papers
The uncharted space of non-Hermitian solutions to the Hartree-Fock and Kohn-Sham equations
Matthias Ernzerhof, Mohamed Loutis, Pierre-Olivier Roy +1
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable m…
Peierls Instability in Carbon Nanotubes
Guillaume Dumont, Paul Boulanger, Michel Côté +1
We present a first-principles study of Peierls distortions in \emph{trans}-polyacetylene, polyacene, and armchair carbon nanotubes. Our findings suggest that the ground-sta…
Strong correlation effects in diatomic molecular electronic devices
Ali Goker, Francois Goyer, Matthias Ernzerhof
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spi…
Ab initio study of ladder-type polymers polythiophene and polypyrrole
Simon Pesant, Paul Boulanger, Michel Côté +1
This article presents an \textit{ab initio} study of four polymers, polythiophene, polypyrrole, ladder-type polythiophene, and ladder-type polypyrrole. Upon an analysis of the vari…