74 citations · 119 across the 8 of their papers we have counts for
10 papers
Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3
Lu Qiao, Ronaldo Rodrigues Pela, Claudia Draxl
Soft lattices combined with strong electron-phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interp…
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
First-principles approach to ultrafast pump-probe spectroscopy in solids
Lu Qiao, Ronaldo Rodrigues Pela, Claudia Draxl
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances…
The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
Fabio Caruso, Michael A. Sentef, Claudio Attaccalite +27
The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for und…
Ultrafast dynamic Coulomb screening of X-ray core excitons in photoexcited semiconductors
Thomas C. Rossi, Lu Qiao, Conner P. Dykstra +15
Ultrafast X-ray spectroscopy has been revolutionized in recent years due to the advent of fourth-generation X-ray facilities. In solid-state materials, core excitons determine the…
Speeding up all-electron real-time TDDFT demonstrated by the exciting package
Ronaldo Rodrigues Pela, Claudia Draxl
Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devi…
Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and methods
Ronaldo Rodrigues Pela, Ching-Lien Hsiao, Lars Hultman +2
Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive und…
Ehrenfest dynamics implemented in the all-electron package exciting
Ronaldo Rodrigues Pela, Claudia Draxl
Ehrenfest Dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable com…
A general procedure for accurate defect excitation energies from DFT-1/2 band structures: The case of NV center in diamond
Bruno Lucatto, Lucy V. C. Assali, Ronaldo Rodrigues Pela +2
A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and…
Probing the LDA-1/2 method as a starting point for calculations
Ronaldo Rodrigues Pela, Ute Werner, Dmitrii Nabok +1
Employing the approximation of Hedin's approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materia…