29.3k citations · 30.1k across the 13 of their papers we have counts for
4 papers · 1 filter
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…
Alkali Halide Surfaces Near Melting: Wetting and Nanofriction Properties
D. Ceresoli, T. Zykova-Timan, U. Tartaglino +1
Alkali halide (100) crystal surfaces are poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within the well tested BMHFT model potential.…
Electron corrected Lorentz forces in solids and molecules in magnetic field
D. Ceresoli, R. Marchetti, E. Tosatti
We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force…
Peak Effect versus Skating in High Temperature Nanofriction
T. Zykova-Timan, D. Ceresoli, E. Tosatti
The physics of sliding nanofriction at high temperature near the substrate melting point $\Tmelt$ is so far unexplored. We conducted simulations of hard tips sliding on a prototype…