275 citations · 367 across the 4 of their papers we have counts for
4 papers
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
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…
A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified Interfaces
Simeon D. Beinlich, Georg Kastlunger, Karsten Reuter +1
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capa…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…