29.3k citations · 29.7k across the 4 of their papers we have counts for
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Hybrid-functional calculations with plane-wave basis sets: The effect of the singularity correction on total energies, energy eigenvalues, and defect energy levels
Peter Broqvist, Audrius Alkauskas, Alfredo Pasquarello
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
Band Offsets at the Si/SiO Interface from Many-Body Perturbation Theory
R. Shaltaf, G. -M. Rignanese, X. Gonze +2
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO interface. We examine the adequacy of the…