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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 Blöchl P. E. Blöchl, Phys. Rev. B 50 , 17 953 (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.
Physical Review B – American Physical Society (APS)
Published: Jun 15, 2001
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