201 citations · 790 across the 10 of their papers we have counts for
10 papers
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…
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E. Ratcliff, Luigi Genovese +4
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This…
The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
Samuel Poncé, Gabriel Antonius, Yannick Gillet +5
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address…
Daubechies Wavelets for Linear Scaling Density Functional Theory
Stephan Mohr, Laura E. Ratcliff, Paul Boulanger +4
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented…
Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
S. Poncé, G. Antonius, P. Boulanger +4
With the ever-increasing sophistication of codes, the verification of the implementation of advanced theoretical formalisms becomes critical. In particular, cross comparison betwee…
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…