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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…
Floquet formulation of the dynamical Berry-phase approach to non-linear optics in extended systems
Ignacio M. Alliati, Myrta Grüning
We present a Floquet scheme for the ab-initio calculation of nonlinear optical properties in extended systems. This entails a reformulation of the real-time approach based on the d…
Double -Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches
Ignacio M. Alliati, Davide Sangalli, Myrta Grüning
Convergence with respect to the size of the k-points sampling-grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the B…
Optical response and band structure of LiCoO2 including electron-hole interaction effects
Santosh Kumar Radha, Walter R. L. Lambrecht, Brian Cunningham +3
The optical response functions and band structures of LiCoO are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient a…
How strong is the Second Harmonic Generation in single-layer monochalcogenides? A response from first-principles real-time simulations
Claudio Attaccalite, Maurizia Palummo, Elena Cannuccia +1
Second Harmonic Generation (SHG) of single-layer monochalcogenides, such as GaSe and InSe, has been recently reported [2D Mater. 5 (2018) 025019; J. Am. Chem. Soc. 2015, 137, 79947…
Many-body perturbation theory calculations using the yambo code
D. Sangalli, A. Ferretti, H. Miranda +17
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires groun…