density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 28 linked papers with an AI index.
29.3k citations · 39k across the 28 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 67 cited
From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
Mathieu Salanne, Leonardo J. A. Siqueira, Ari P. Seitsonen +2
An interaction potential including chloride anion polarization effects, constructed from first-principles calculations, is used to examine the structure and transport properties of…
cond-mat.mtrl-sci2013★ 44 cited
Adsorption of silicon on Au(110): an ordered two dimensional surface alloy
Hanna Enrique, Andrew Mayne, Abdelkader Kara +9
We report on experimental evidence for the formation of a two dimensional Si/Au(110) surface alloy. In this study, we have used a combination of scanning tunneling microscopy, low…