All-electron magnetic response with pseudopotentials: NMR chemical shifts

Details All-electron magnetic response with pseudopotentials: NMR chemical shifts All-electron magnetic response with pseudopotentials: NMR chemical shifts

2001-01-17

arxiv.org/abs/cond-mat/0101257v1

Physical Review B, 63:245101(13 pages), 2001.

Physics

Condensed Matter

Materials Science

25 pages, 4 tables, submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.63.245101

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.

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