Computation of NMR observables: Consequences of projector-augmented wave sphere overlap.
The assumptions underlying the popular projector-augmented wave (PAW) method of computing electronic structure in solids are examined, with primary attention to the computation of NMR observables. In particular, the assumption of non-overlapping PAW spheres is studied, and it is shown that when the spheres do overlap, the errors may be significant and furthermore are of unpredictable sign. Examples are provided by comparing PAW-based calculations with and without overlapping spheres, with the highly accurate all-electron linear augmented wave method.
Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada; Institute for Research in Materials, Dalhousie University, Halifax, NS B3H 4R2, Canada. Electronic address: jzwanzig@dal.ca.
J W
JW
Zwanziger
Computation of NMR parameters; Density functional theory; EFG