Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl

Details Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl

1997-10-23

arxiv.org/abs/cond-mat/9710250v1

Physics

Condensed Matter

39 Pages, RevTex, 4 postscript figures, to appear in PRB15, January 98

Scientific paper

10.1103/PhysRevB.57.1471

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground states of crystalline lithium fluoride and lithium chloride, without the use of any pseudo or model potentials. Quantities such as total energy, x-ray structure factors and Compton profiles obtained using the localized Hartree-Fock orbitals are shown to be in excellent agreement with the corresponding quantities calculated using the conventional Bloch-orbital based Hartree-Fock approach. Localization characteristics of these orbitals are also discussed in detail.

Affiliated with

Also associated with

No associations

Rating

Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl 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 Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-42896