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All-electron magnetic response with pseudopotentials: NMR chemical shifts

All-electron magnetic response with pseudopotentials: NMR chemical shifts 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

All-electron magnetic response with pseudopotentials: NMR chemical shifts

Physical Review B , Volume 63 (24) – Jun 15, 2001
13 pages

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References (3)

Publisher
American Physical Society (APS)
Copyright
Copyright © 2001 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.63.245101
Publisher site
See Article on Publisher Site

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 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.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jun 15, 2001

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