295 citations · 1.1k across the 16 of their papers we have counts for
16 papers
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…
Injection current in ferroelectric group-IV monochalcogenide monolayers
Suman Raj Panday, Salvador Barraza-Lopez, Tonatiuh Rangel +1
We study the injection current response tensor (also known as circular photogalvanic effect or ballistic current) in ferrolectric monolayer GeS, GeSe, SnS, and SnSe. We find that t…
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
Kristian Berland, Yang Jiao, Jung-Hoon Lee +3
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functi…
An assessment of the low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach
Tonatiuh Rangel, Samia M. Hamed, Fabien Bruneval +1
The accurate prediction of singlet and triplet excitation energies is of significant fundamental interest and is critical for many applications. An area of intense research, most c…
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…
Can molecular projected density-of-states (PDOS) be systematically used in electronic conductance analysis?
Tonatiuh Rangel, Gian-Marco Rignanese, Valerio Olevano
Using benzene-diamine and benzene-dithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms o…
Origin of magnetism and quasiparticles properties in Cr-doped TiO
F. Da Pieve, S. Di Matteo, T. Rangel +4
Combining LSDA+ and an analysis of superexchange interactions beyond DFT, we describe the magnetic ground states in rutile and anatase Cr-doped TiO. In parallel, we correct…
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…
Transport properties of molecular junctions from many-body perturbation theory
T. Rangel, A. Ferretti, P. E. Trevisanutto +2
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere c…