Third-generation muffin-tin orbitals

Details Third-generation muffin-tin orbitals Third-generation muffin-tin orbitals

2002-03-05

arxiv.org/abs/cond-mat/0203083v1

Physics

Condensed Matter

13 pages, 8 eps figures

Scientific paper

By the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.

Affiliated with

Also associated with

No associations

Rating

Third-generation muffin-tin orbitals 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 Third-generation muffin-tin orbitals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Third-generation muffin-tin orbitals will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-75623