ABINIT: First-principles approach to material and nanosystem properties X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ...
Computer Physics Communications 180 (12), 2582-2615, 2009
3071 2009 Recent developments in the ABINIT software package X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ...
Computer physics communications 205, 106-131, 2016
876 2016 ABINIT: Overview and focus on selected capabilities AH Romero, DC Allan, B Amadon, G Antonius, T Applencourt, L Baguet, ...
The Journal of chemical physics 152 (12), 2020
286 2020 Large bulk photovoltaic effect and spontaneous polarization of single-layer monochalcogenides T Rangel, BM Fregoso, BS Mendoza, T Morimoto, JE Moore, JB Neaton
Physical review letters 119 (6), 067402, 2017
248 2017 molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters F Bruneval, T Rangel, SM Hamed, M Shao, C Yang, JB Neaton
Computer Physics Communications 208, 149-161, 2016
190 2016 Band structure of gold from many-body perturbation theory T Rangel, D Kecik, PE Trevisanutto, GM Rignanese, H Van Swygenhoven, ...
Physical Review B—Condensed Matter and Materials Physics 86 (12), 125125, 2012
147 2012 Structural and excited-state properties of oligoacene crystals from first principles T Rangel, K Berland, S Sharifzadeh, F Brown-Altvater, K Lee, ...
Physical Review B 93 (11), 115206, 2016
126 2016 An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation T Rangel, SM Hamed, F Bruneval, JB Neaton
The Journal of Chemical Physics 146 (19), 2017
111 2017 Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes T Rangel, SM Hamed, F Bruneval, JB Neaton
Journal of chemical theory and computation 12 (6), 2834-2842, 2016
97 2016 Band structure tunability in MoS C Espejo, T Rangel, AH Romero, X Gonze, GM Rignanese
Physical Review B—Condensed Matter and Materials Physics 87 (24), 245114, 2013
64 2013 Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionalsF Brown-Altvater, T Rangel, JB Neaton
Physical Review B 93 (19), 195206, 2016
58 2016 Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent L Leppert, T Rangel, JB Neaton
Physical Review Materials 3 (10), 103803, 2019
57 2019 Reproducibility in G0W0 calculations for solids T Rangel, M Del Ben, D Varsano, G Antonius, F Bruneval, FH da Jornada, ...
Computer Physics Communications 255, 107242, 2020
56 2020 Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks JH Lee, RL Siegelman, L Maserati, T Rangel, BA Helms, JR Long, ...
Chemical science 9 (23), 5197-5206, 2018
56 2018 Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules K Berland, Y Jiao, JH Lee, T Rangel, JB Neaton, P Hyldgaard
The Journal of Chemical Physics 146 (23), 2017
54 2017 Transport properties of molecular junctions from many-body perturbation theory T Rangel, A Ferretti, PE Trevisanutto, V Olevano, GM Rignanese
Physical Review B—Condensed Matter and Materials Physics 84 (4), 045426, 2011
49 2011 Low-lying excited states in crystalline perylene T Rangel, A Rinn, S Sharifzadeh, FH da Jornada, A Pick, SG Louie, ...
Proceedings of the National Academy of Sciences 115 (2), 284-289, 2018
44 2018 Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene F Brown-Altvater, G Antonius, T Rangel, M Giantomassi, C Draxl, X Gonze, ...
Physical Review B 101 (16), 165102, 2020
39 2020 A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set T Rangel, D Caliste, L Genovese, M Torrent
Computer Physics Communications 208, 1-8, 2016
37 2016 Injection current in ferroelectric group-IV monochalcogenide monolayers SR Panday, S Barraza-Lopez, T Rangel, BM Fregoso
Physical Review B 100 (19), 195305, 2019
30 2019 