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Related Experiment Videos

Partly occupied Wannier functions.

K S Thygesen1, L B Hansen, K W Jacobsen

  • 1Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.

Physical Review Letters
|February 9, 2005
PubMed
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We present a new method for creating localized Wannier functions (WFs) in molecules and periodic systems. This approach improves symmetry and localization, offering better insights into electronic structures.

Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Materials science

Background:

  • Maximally localized Wannier functions (WFs) are crucial for describing electronic structure.
  • Traditional methods for constructing WFs can face challenges with symmetry and localization, especially in complex systems.

Purpose of the Study:

  • To introduce a novel scheme for constructing partly occupied, maximally localized Wannier functions (WFs).
  • To improve the symmetry and localization properties of WFs compared to traditional methods.
  • To demonstrate the general applicability of the new WF construction scheme.

Main Methods:

  • Development of a bonding-antibonding closing procedure for WF construction.
  • Minimization of the average spread of Wannier functions.

Related Experiment Videos

  • Application to molecular systems (benzene) and periodic systems (Pt chain, Pt wire with H2 impurity).

    • Main Results:

    • Partly occupied WFs exhibit enhanced symmetry and localization.
    • Equivalence demonstrated between bonding-antibonding closure and WF spread minimization for benzene and Pt chains.
    • Successful calculation of WFs for a complex metallic system with an impurity.

    Conclusions:

    • The proposed scheme provides a robust method for generating high-quality Wannier functions.
    • The improved WFs offer better characterization of electronic properties in diverse material systems.
    • This method is applicable to both finite and extended systems, including those with defects.