191 citations · 544 across the 13 of their papers we have counts for
10 papers · 1 filter
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…
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…
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…
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…