A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations

Details A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations

2006-10-13

arxiv.org/abs/cond-mat/0610356v2

Phys. Rev. B 75, 125121 (2007) (6 pages)

Physics

Condensed Matter

Other Condensed Matter

7 pages, RevTeX4, revised

Scientific paper

10.1103/PhysRevB.75.125121

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation to Bloch functions. I give a novel and rigorous derivation of the relevant equations by introducing an orthogonalizing potential to ensure the orthogonality among the resulting functions. The properties of these, so-called a priori Wannier functions, are analyzed and the relation of the modified Hartree-Fock equations to the conventional, Bloch-function-based equations is elucidated. It is pointed out that the modified equations offer a different route to maximally localized Wannier functions. Their computational solution is found to involve an effort that is comparable to the effort for the solution of the conventional equations. Above all, I show how a priori Wannier functions can be obtained by a modification of the Kohn-Sham equations of density-functional theory.

Affiliated with

Also associated with

No associations

Rating

A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations 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 A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-664518