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Reference|key=pickard:prb:2001|show={{{1}}}|  
Reference|key=pickard:prb:2001|show={{{1}}}|  
bib=C. J. Pickard, F. Mauri, ''All-electron magnetic response with pseudopotentials: NMR chemical shifts'', Phys. Rev. B '''63''', 245101 (2001).|  
bib=C. J. Pickard and F. Mauri, ''All-electron magnetic response with pseudopotentials: NMR chemical shifts'', Phys. Rev. B '''63''', 245101 (2001).|  
link=https://doi.org/10.1103/PhysRevB.63.245101
link=https://doi.org/10.1103/PhysRevB.63.245101
}}{{
}}{{
Reference|key=yates:prb:2007|show={{{1}}}|  
Reference|key=yates:prb:2007|show={{{1}}}|  
bib=J. R. Yates, C. J. Pickard, F. Mauri, ''Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials'', Phys. Rev. B '''76''', 024401 (2007).|  
bib=J. R. Yates, C. J. Pickard, and F. Mauri, ''Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials'', Phys. Rev. B '''76''', 024401 (2007).|  
link=https://doi.org/10.1103/PhysRevB.76.024401
link=https://doi.org/10.1103/PhysRevB.76.024401
}}{{
}}{{
Line 1,600: Line 1,600:
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}}{{
Reference|key=gregor:jcp:1999|show={{{1}}}|  
Reference|key=gregor:jcp:1999|show={{{1}}}|  
bib=T. Gregor, F. Mauri, R. Car, ''A comparison of methods for the calculation of NMR chemical shifts'', J. Chem. Phys. '''111''', 1815 (1999).|  
bib=T. Gregor, F. Mauri, and R. Car, ''A comparison of methods for the calculation of NMR chemical shifts'', J. Chem. Phys. '''111''', 1815 (1999).|  
link=https://doi.org/10.1063/1.479451
link=https://doi.org/10.1063/1.479451
}}{{
}}{{
Reference|key=dewijs:jcp:2013|show={{{1}}}|  
Reference|key=dewijs:jcp:2013|show={{{1}}}|  
bib=F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, ''Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods'', J. Chem. Phys. '''139''', 014109 (2013).|  
bib=F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, and G. Kresse, ''Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods'', J. Chem. Phys. '''139''', 014109 (2013).|  
link=https://doi.org/10.1063/1.4810799
link=https://doi.org/10.1063/1.4810799
}}{{
}}{{
Reference|key=dewijs:jcp:2021|show={{{1}}}|  
Reference|key=dewijs:jcp:2021|show={{{1}}}|  
bib=G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, ''Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current'', J. Chem. Phys. '''155''', 234101 (2021).|  
bib=G.A. de Wijs, G. Kresse, R. W. A. Havenith, and M. Marsman, ''Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current'', J. Chem. Phys. '''155''', 234101 (2021).|  
link=https://doi.org/10.1063/5.0069637
link=https://doi.org/10.1063/5.0069637
}}{{
}}{{
Reference|key=jenssen:pccp:2016|show={{{1}}}|  
Reference|key=jenssen:pccp:2016|show={{{1}}}|  
bib=S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, ''Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved'', Phys. Chem. Chem. Phys. '''18''', 21145 (2016).|  
bib=S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, and L. Frediani, ''Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved'', Phys. Chem. Chem. Phys. '''18''', 21145 (2016).|  
link=https://doi.org/10.1039/C6CP01294A
link=https://doi.org/10.1039/C6CP01294A
}}{{
}}{{
Reference|key=dewijs:laskowski:jcp:2017|show={{{1}}}|  
Reference|key=dewijs:laskowski:jcp:2017|show={{{1}}}|  
bib=G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, ''NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations'', J. Chem. Phys. '''146''', 064115 (2017).|  
bib=G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, and M. Marsman, ''NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations'', J. Chem. Phys. '''146''', 064115 (2017).|  
link=https://doi.org/10.1063/1.4975122
link=https://doi.org/10.1063/1.4975122
}}{{
}}{{
Reference|key=avezac:prb:2007|show={{{1}}}|  
Reference|key=avezac:prb:2007|show={{{1}}}|  
bib=M. d'Avezac, N. Marzari, F. Mauri, ''Spin and orbital magnetic response in metals: Susceptibility and NMR shifts'', Phys. Rev. B '''76''', 165122 (2007).|  
bib=M. d'Avezac, N. Marzari, and F. Mauri, ''Spin and orbital magnetic response in metals: Susceptibility and NMR shifts'', Phys. Rev. B '''76''', 165122 (2007).|  
link=https://doi.org/10.1103/PhysRevB.76.165122
link=https://doi.org/10.1103/PhysRevB.76.165122
}}{{
}}{{
Reference|key=dewijs:havenith:jcp:2021|show={{{1}}}|  
Reference|key=dewijs:havenith:jcp:2021|show={{{1}}}|  
bib=G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, ''Spin and orbital magnetic response in metals: Susceptibility and NMR shifts'', J. Chem. Phys. '''155''', 234101 (2021).|
bib=G.A. de Wijs, G. Kresse, R. W. A. Havenith, and M. Marsman, ''Spin and orbital magnetic response in metals: Susceptibility and NMR shifts'', J. Chem. Phys. '''155''', 234101 (2021).|
link=https://doi.org/10.1063/5.0069637
link=https://doi.org/10.1063/5.0069637
}}{{
Reference|key=capelle:bjp:2006|show={{{1}}}|
bib=K. Capelle, ''A Bird’s-Eye View of Density-Functional Theory'', Braz. J. Phys. '''36''', 1318 (2006).|
link=https://doi.org/10.1590/S0103-97332006000700035
}}
}}

Revision as of 10:22, 26 February 2025

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