295 citations · 1.1k across the 16 of their papers we have counts for
7 papers · 1 filter
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel +5
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work,…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW
Linn Leppert, Tonatiuh Rangel, Jeffrey B. Neaton
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending…
A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
Tonatiuh Rangel, Damien Caliste, Luigi Genovese +1
We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org…
Effects of quantum confinement on excited state properties of SrTiO from ab initio many-body perturbation theory
Sebastian E. Reyes-Lillo, Tonatiuh Rangel, Fabien Bruneval +1
The Ruddlesden-Popper (RP) homologous series SrTiO provides a useful template for the study and control of the effects of dimensionality and quantum confinem…
Structural and excited-state properties of oligoacene crystals from first principles
Tonatiuh Rangel, Kristian Berland, Sahar Sharifzadeh +5
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the s…
The bandstructure of gold from many-body perturbation theory
T. Rangel, D. Kecik, P. E. Trevisanutto +3
The bandstructure of gold is calculated using many-body perturbation theory (MBPT). Different approximations within the GW approach are considered. Standard single shot G0W0 correc…