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Predicting C-H/ interactions with nonlocal density functional theory
Joe Hooper, Valentino R. Cooper, T. Thonhauser +3
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic system and an al…
Polarization Enhancement in Short Period Superlattices via Interfacial Intermixing
Valentino R. Cooper, Karen Johnston, Karin M. Rabe
The effect of intermixing at the interface of short period PbTiO/SrTiO superlattices is studied using first-principles density functional theory. The results indicate that…
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T. Thonhauser, Valentino R. Cooper, Shen Li +3
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist,…