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All-electron magnetic response with pseudopotentials: NMR chemical shifts
Preprint
2001-01-17
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Abstract
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
periodic systems and is based on an extension to the Projector Augmented Wave approach
of Bloechl [P. E. Bloechl, Phys. Rev. B 50, 17953 (1994)] and the method of Mauri
et al [F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77, 5300 (1996)].
The theory is successfully validated for molecules by comparison with a selection
of quantum chemical results, and in periodic systems by comparison with plane-wave
all-electron results for diamond.