292 citations · 1.3k across the 25 of their papers we have counts for
7 papers · 1 filter
Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of MgH Nanoclusters by ab initio trained Deep Neural Network
Andrea Pedrielli, Paolo E. Trevisanutto, Lorenzo Monacelli +3
Magnesium hydride (MgH) has been widely studied for effective hydrogen storage. However, its bulk desorption temperature (553 K) is deemed too high for practical applications.…
Electronic excitation spectra of cerium oxides: from ab initio dielectric response functions to Monte Carlo charge transport simulations
Andrea Pedrielli, Pablo de Vera, Paolo E. Trevisanutto +5
Nanomaterials made of the cerium oxides CeO and CeO have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising mater…
Expeditious computation of nonlinear optical properties of arbitrary order with native electronic interactions in the time domain
Emilia Ridolfi, Paolo E. Trevisanutto, Vitor M. Pereira
We adapted a recently proposed framework to characterize the optical response of interacting electrons in solids in order to expedite its computation without compromise in accuracy…
Point Defects and Localized Excitons in 2D WSe2
Yu Jie Zheng, Yifeng Chen, Yu Li Huang +8
Identifying the point defects in 2D materials is important for many applications. Recent studies have proposed that W vacancies are the predominant point defect in 2D WSe2, in cont…
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…
High-energy excitonic effects in graphite and graphene
Paolo E. Trevisanutto, Markus Holzmann, Michel Cote +1
We present ab initio many-body calculations of the optical absorption in bulk graphite, graphene and bilayer of graphene. Electron-hole interaction is included solving the Bethe-Sa…
Ab initio GW many-body effects in graphene
P. E. Trevisanutto, C. Giorgetti, L. Reining +2
We present an {\it ab initio} many-body GW calculation of the self-energy, the quasiparticle band plot and the spectral functions in free-standing undoped graphene. With respect to…