LBONE: Difference between revisions

Revision as of 09:56, 24 April 2019

LBONE = .TRUE. | .FALSE.
Default: LBONE = .FALSE.

Description: LBONE adds the small B-component to the chemical shift tensor.

LBONE restores the small B-component of the wave function inside the PAW spheres in the linear-response calculation of the NMR chemical shift tensor. The POTCARs used in VASP are scalar-relativistic and the AE-partial waves are solutions of the scalar-relativistic Kohn-Sham equation for the spherical atom. These have a large (A) and a small (B) component. The latter is not retained on the POTCAR, but approximately restored when LBONE=.TRUE.^[1] This is done only in the one-center valence contributions to the chemical shift.

Related Tags and Sections

LCHIMAG

References

↑ G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017).

Contents

[dewijs:jcp:17-1] G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017).

[1]

@@ Line 1: / Line 1: @@
 {{TAGDEF|LBONE|.TRUE. {{!}} .FALSE. | .FALSE.}}
-Description: {{TAG|LBONE}} calculates the two-center contributions to the chemical shift tensor.
+Description: {{TAG|LBONE}} adds the small ''B''-component to the chemical shift tensor.
 ----
-{{TAG|LBONE}} switches on two-center contributions to the NMR chemical shift tensor.
+{{TAG|LBONE}} restores the small ''B''-component of the wave function inside
-These are contributions due to the augmentation
+the PAW spheres in the linear-response calculation of the NMR chemical shift
-currents in other PAW spheres than the sphere with the atom for which the shift tensor is calculated.
+tensor. The POTCARs used in VASP are scalar-relativistic and the
-Typically these contributions are safely neglected.
+AE-partial waves are solutions of the scalar-relativistic Kohn-Sham
-It makes sense to include them for accurate calculations with hard potentials (<tt>*_h</tt>)
+equation for the spherical atom. These have a large (''A'') and a small (''B'') component.
-on systems containing (non-hydrogen) atoms from the top rows of the periodic
+The latter is not retained on the POTCAR, but approximately restored when {{TAG|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/>
-table (B, C, N, O, F), typically with short bonds, e.g. C<sub>2</sub>H<sub>2</sub>, where
+This is done only in the one-center valence contributions to the chemical shift.
-effects up to a few ppm are possible. For such systems using standard potentials
-typically introduces larger inaccuracies. The two-center contributions are calculated using
-a multipole expansion of the current density that is represented on the plane wave grid.<ref name="dewijs:jcp:17"/>
 == Related Tags and Sections ==
@@ Line 19: / Line 16: @@
 == References ==
 <references>
-<ref name="dewijs:jcp:17"> As in Sec. III.A.3 of [http://aip.scitation.org/doi/10.1063/1.4810799 F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, J. Chem. Phys. 139, 014109 (2013).]</ref>
+<ref name="dewijs:jcp:17">[http://aip.scitation.org/doi/10.1063/1.4975122 G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017).]</ref>
 </references>
 ----