180 citations · 765 across the 8 of their papers we have counts for
8 papers
Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
Astrid Marthinsen, Carina Faber, Ulrich Aschauer +2
We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial stra…
Polaronic metal state at the LaAlO3/SrTiO3 interface
C. Cancellieri, A. S. Mishchenko, U. Aschauer +7
Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generatio…
Exploring approximations to the GW self-energy ionic gradients
C. Faber, P. Boulanger, C. Attaccalite +4
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important s…
Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
Carina Faber, Paul Boulanger, Ivan Duchemin +2
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local a…
Many-body Green's function study of coumarins for dye-sensitized solar cells
C. Faber, I. Duchemin, T. Deutsch +1
We study within the many-body Green's function and Bethe-Salpeter formalisms the excitation energies of several coumarin dyes proposed as an efficient alternative to ruthenium…
Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory
S. Ciuchi, R. C. Hatch, H. Höchst +3
By comparing photoemission spectroscopy with a non-perturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacen…
Electron-phonon coupling in the C60 fullerene within the many-body GW approach
Carina Faber, Jonathan Laflamme Janssen, Michel Côté +2
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relev…
First-principles GW calculations for DNA and RNA nucleobases
Carina Faber, Claudio Attaccalite, Valerio Olevano +2
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond stand…