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Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes +2
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restrict…
First principles theory of the EPR g-tensor in solids: defects in quartz
Chris J. Pickard, Francesco Mauri
A theory for the reliable prediction of the EPR g-tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projec…
Cubic boron nitride: an experimental and theoretical ELNES study
D. N. Jayawardane, Chris J. Pickard, L. M. Brown +1
A comparison between experimental and theoretical electron Energy Loss Near Edge Structure (ELNES) of B and N K-edges in cubic boron nitride is presented. The electron energy loss…
All-electron magnetic response with pseudopotentials: NMR chemical shifts
Chris J. Pickard, Francesco Mauri
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely period…