191 citations · 544 across the 13 of their papers we have counts for
14 papers
Temperature-Dependent nonlinear optics from first-principles: Second-Harmonic Generation in few-layers MoS
Anna Romani, Claudio Attaccalite, Myrta Grüning
We present a first-principles real-time approach to study non-linear response of solids at finite temperature. Finite temperature effects are included as renormalization of the qua…
Dark exciton signatures in the infrared transient absorption of MoS monolayer
Tian-Xiang Qian, Marco D'Alessandro, Claudio Attaccalite +3
Dark excitons play a central role in the nonequilibrium dynamics of two-dimensional semiconductors, but remain difficult to characterize. Transient-absorption experiments, with pro…
Phonon assisted light absorption and emission in cubic-Boron Nitride
Ashwin Pillai, Elena Cannuccia, Aurelien Manchon +2
Cubic boron nitride (cBN) is a wide-bandgap polymorph of boron nitride whose optical response remains only partially understood due to the coexistence of indirect electronic transi…
Magnetic Bulk Photovoltaic Effect in Bernal Bilayer Graphene
Yuncheng Mao, Claudio Attaccalite
We investigate the shift-current response of inversion-broken AB-stacked bilayer graphene under in-plane and perpendicular magnetic fields, from the perturbative regime to strong o…
Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
Yuncheng Mao, Ju Zhou, Myrta Grüning +1
We investigate the shift current in two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs). The shift current is evaluated using a real-time approach, where the couplin…
A real-time approach to frequency-mixing spectroscopies: application to sum and difference frequency generation in two-dimensional crystals
Mike N. Pionteck, Myrta Grüning, Simone Sanna +1
We propose a computational framework to extract non-linear response functions from real-time simulations in the presence of more than one external field. We apply this approach to…
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…
Moiré amplification of highly tunable shift current response in twisted trilayer graphene
Yuncheng Mao, Claudio Attaccalite, Diego García Ovalle
In this work we analyze the shift current conductivity in helical twisted trilayer graphene. Without loss of generality, we show that the density of states and the twist angle set…
Tunable second harmonic generation in 2D materials: comparison of different strategies
Simone Grillo, Elena Cannuccia, Maurizia Palummo +2
Nonlinear optical frequency conversion, where optical fields interact with a nonlinear medium to generate new frequencies, is a key phenomenon in modern photonic systems. However,…
Dielectrics in a time-dependent electric field: a real-time approach based on density-polarization functional theory
M. Grüning, D. Sangalli, C. Attaccalite
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time…
Exploring approximations to the GW self-energy ionic gradients
C. Faber, P. Boulanger, C. Attaccalite +4
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important s…
Nonlinear optics from an ab-initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors
C. Attaccalite, M. Grüning
We present an ab-initio real-time-based computational approach to study nonlinear optical properties in condensed matter systems that is especially suitable for crystalline solids…
A real-time approach to the optical properties of solids and nano-structures: the time-dependent Bethe-Salpeter equation
C. Attaccalite, M. Grüning, A. Marini
Many-body effects are known to play a crucial role in the electronic and optical properties of solids and nano-structures. Nevertheless the majority of theoretical and numerical ap…
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
X. Blase, C. Attaccalite
We study within the perturbative many-body and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benz…