Journal article
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
- Abstract:
-
We present a scheme for the calculation of magnetic response parameters in insulators using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave method to obtain all-electron accuracy for both finite and infinitely periodic systems. We consider in detail the calculation of NMR chemical shieldings. The approach is successfully validated first for molecular systems by comparing calculated chemical shieldings for a range of molecules with quantum chemistry results and...
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- Publication status:
- Published
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Bibliographic Details
- Journal:
- Physical Review B
- Volume:
- 76
- Issue:
- 2
- Publication date:
- 2007-07-01
- DOI:
- EISSN:
-
1550-235X
- ISSN:
-
1098-0121
Item Description
- Language:
- English
- Pubs id:
-
pubs:175617
- UUID:
-
uuid:698bb61b-6484-4cc1-bc64-bd061dfd86be
- Local pid:
- pubs:175617
- Source identifiers:
-
175617
- Deposit date:
- 2012-12-19
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- Copyright date:
- 2007
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