633 citations · 3.9k across the 58 of their papers we have counts for
4 papers · 1 filter
Performance of SCAN density functional for a set of ionic liquid ion pairs
Karl Karu, Maksin Mišin, Heigo Ers +2
Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical a…
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
I. G. Buda, C. Lane, B. Barbiellini +3
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal di…
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
Abhirup Patra, Jefferson E. Bates, Jianwei Sun +1
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of t…
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Yubo Zhang, Jianwei Sun, John P. Perdew +1
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spo…