295 citations · 1.1k across the 16 of their papers we have counts for
6 papers · 1 filter
Many-body correlations and coupling in benzene-dithiol junctions
Tonatiuh Rangel, Andrea Ferretti, Valerio Olevano +1
Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standa…
Large bulk photovoltaic effect and spontaneous polarization of single-layer monochalcogenides
Tonatiuh Rangel, Benjamin M. Fregoso, Bernardo S. Mendoza +3
We use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides.…
Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes
Tonatiuh Rangel, Samia M. Hamed, Fabien Bruneval +1
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system fo…
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…