23 citations · 38 across the 5 of their papers we have counts for
5 papers
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci +3
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…
Resolving Contradictory Estimates of Band Gaps of Bulk PdSe: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study
Fred Florio, María Camarasa-Gómez, Guy Ohad +3
Palladium diselenide (PdSe) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the i…
Excitons in nonlinear optical responses: shift current in MoS and GeS monolayers
J. J. Esteve-Paredes, M. A. García-Blázquez, A. J. Uría-Álvarez +2
It is well-known that exciton effects are determinant to understand the optical absorption spectrum of low-dimensional materials. However, the role of excitons in nonlinear optical…
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
Guy Ohad, Stephen E. Gant, Dahvyd Wing +6
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…