All-electron magnetic response with pseudopotentials: NMR chemical shifts
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.
- Publication:
-
Physical Review B
- Pub Date:
- June 2001
- DOI:
- 10.1103/PhysRevB.63.245101
- arXiv:
- arXiv:cond-mat/0101257
- Bibcode:
- 2001PhRvB..63x5101P
- Keywords:
-
- 71.45.Gm;
- 76.60.Cq;
- 71.15.-m;
- Exchange correlation dielectric and magnetic response functions plasmons;
- Chemical and Knight shifts;
- Methods of electronic structure calculations;
- Condensed Matter - Materials Science
- E-Print:
- 25 pages, 4 tables, submitted to Physical Review B