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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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Publisher copy:
10.1103/PhysRevB.76.024401
Journal:
Physical Review B More from this journal
Volume:
76
Issue:
2
Publication date:
2007-07-01
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
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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