275 citations · 503 across the 14 of their papers we have counts for
4 papers · 1 filter
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…
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Daniel Sucerquia, Cristian Parra, Pilar Cossio +1
Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED…
On the interaction between gold and silver metal atoms and DNA/RNA nucleobases -- a comprehensive computational study of ground state properties
Leonardo Andres Espinosa Leal, Olga Lopez-Acevedo
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory…
Conductance through atomic point contacts between fcc(100) electrodes of gold
O. Lopez-Acevedo, D. Koudela, H. Häkkinen
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gra…