2 citations · 2 across the 1 of their papers we have counts for
5 papers
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
Magnus A. H. Christiansen, Wei Wang, Elvar Ö. Jónsson +2
Copper-based catalysts are of particular interest for electrochemical reduction of CO (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studi…
Single Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
Magnus A. H. Christiansen, Alejandro Peña-Torres, Elvar Ö. Jónsson +1
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help,…
Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe(aq)
Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson +2
The structure of the solvation shell of aqueous Fe ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…