Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
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 o...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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