1.2k citations · 2.5k across the 18 of their papers we have counts for
18 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…
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…
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…
Electronic Structure of Chromium Trihalides beyond Density Functional Theory
Swagata Acharya, Dimitar Pashov, Brian Cunningham +5
We explore the electronic band structure of free standing monolayers of chromium trihalides, CrX\textsubscript{3}{, X= Cl, Br, I}, within an advanced \emph{ab-initio} theoretical a…
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…