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A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect…
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…
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,…