Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2005-08-03
Physics
Condensed Matter
Other Condensed Matter
9 pages, no figures
Scientific paper
10.1103/PhysRevB.72.165108
In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding (TB) modelling of a system. For the special case of a mixed second partial derivative at coordinate singularities only the results were stated in that publication. In this work, the derivation of these results is given in detail. Though it may seem rather `technical' and only applicable to a very special case, atomic configurations where the connecting vector between the two atoms involved in a two-centre matrix element is aligned along the z-axis (in the usual approach) require results for precisely this case. The expressions derived in this work have been implemented in the DINAMO code.
No associations
LandOfFree
The expressions for the 2nd-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The expressions for the 2nd-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The expressions for the 2nd-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-39747