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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…