324 citations · 748 across the 6 of their papers we have counts for
6 papers
AI-assisted prediction of catalytically reactive hotspots in nanoalloys
Jolla Kullgren, Peter Broqvist, Ageo Meier de Andrade +3
Nanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges…
Fortnet, a software package for training Behler-Parrinello neural networks
Tammo van der Heide, Jolla Kullgren, Peter Broqvist +3
A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feat…
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…
Charge state of the O molecule during silicon oxidation through hybrid functional calculations
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
We study the charge state of the diffusing O molecule during silicon oxidation through hybrid functional calculations. We calculate charge transition levels of O in bulk Si…
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
Audrius Alkauskas, Peter Broqvist, Fabien Devynck +1
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction of Hartree-Fock exchange. For e…
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter s…