Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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Calculation and interpretations of NMR Chemical shifts - WIEN 2k

Calculation and interpretations of NMR Chemical shifts - WIEN 2k

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Biot - Savart lawThe induced magnetic field (B ind ) is derived from theinduced current (j ind ) using a st<strong>and</strong>ard formula:in DFT the current density j(r) will be:diamagn.paramagn.perturbed w.f. 1is obtained from perturbation theorysum over all empty states magnetic field

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Non-collinear magnetism in WIEN2k

Installtion of Wien2k (P.Blaha)

A Package for calculating elastic tensors of cubic - WIEN 2k

userguide WIEN2WANNIER: From linearized augmented ... - WIEN 2k

2 - WIEN 2k

2. Optical Properties of Solids - WIEN 2k

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Tutorial 1: Spontaneous polarization in BaTiO3 (approx ... - WIEN 2k

Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k

(spin-orbit) and - WIEN 2k

Calculating the effective U in APW methods. NiO - WIEN 2k

Elastic constants calculation - WIEN 2k

A Package for calculating elastic tensors of cubic - WIEN 2k

Biot - Savart lawThe induced magnetic field (B ind ) is derived from theinduced current (j ind ) using a st<strong>and</strong>ard formula:in DFT the current density j(r) will be:diamagn.paramagn.perturbed w.f. 1is obtained from perturbation theorysum over all empty states magnetic field

Page 2 and 3: NMR spectroscopy
Page 4 and 5: NMR HamiltonianZeeman HamiltonianH
Page 8 and 9: • run normal scf cyclepractical c
Page 10 and 11: Induced current in LAPWInduced curr
Page 12 and 13: Interpretation of 19 F NMR shieldin
Page 14 and 15: Band wise analysis of the isotropic
Page 16 and 17: metal-p band contribution o (0) |F,
Page 18 and 19: metal p band F-p band o (1) |F, l=2
Page 20 and 21: metal-p band contribution
Page 22 and 23: A, B interactions:coupling to the m
Page 24 and 25: Effect of position of metal-d band
Page 26 and 27: the slope - problem• hybrid-DFT i
Page 28 and 29: Summary:NMR chemical shifts:• shi