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

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.

• Publication year

  2006

• Venue

  Journal of Chemical Physics

• Publication date

  2006-05-02

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1063/1.2207622arXiv cond-mat/0605047PMID 16821908
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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