67 citations · 67 across the 1 of their papers we have counts for
Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2011★ 86 cited
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
N. D. M. Hine, M. Robinson, P. D. Haynes +3
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…
cond-mat.mtrl-sci2007★ 67 cited
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…