Linear scaling calculation of maximally-localized Wannier functions with atomic basis set

Details Linear scaling calculation of maximally-localized Wannier functions with atomic basis set Linear scaling calculation of maximally-localized Wannier functions with atomic basis set

2006-05-02

arxiv.org/abs/cond-mat/0605047v1

J. Chem. Phys. 124, 234108 (2006)

Physics

Condensed Matter

Materials Science

J. Chem. Phys. in press (2006)

Scientific paper

10.1063/1.2207622

We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.

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