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Linear scaling calculation of maximally localized Wannier functions with atomic basis set
H J Xiang1, Zhenyu Li, W Z Liang
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
The Journal of Chemical Physics
|July 11, 2006
Summary
We developed a new linear scaling algorithm to efficiently calculate maximally localized Wannier functions (MLWFs). This method, validated on molecules and nanotubes, offers a faster approach for electronic structure calculations.
Area of Science:
- Condensed Matter Physics
- Computational Chemistry
- Materials Science
Background:
- Maximally localized Wannier functions (MLWFs) are crucial for understanding electronic properties.
- Traditional MLWF calculations can be computationally expensive, especially for large systems.
- Developing efficient algorithms is key to advancing materials modeling.
Purpose of the Study:
- To introduce a novel linear scaling algorithm for calculating MLWFs.
- To reduce the computational cost of MLWF determination.
- To provide a scalable method for electronic structure analysis.
Main Methods:
- Developed a linear scaling algorithm utilizing an atomic orbital basis.
- Employed an O(N) ground state calculation to obtain the density matrix (DM).
- Utilized DM projection, O(N) orthogonalization, and Jacobi sweeps for MLWF localization.
Main Results:
- Successfully calculated MLWFs using the new O(N) algorithm.
- Validated the method on water molecules and wurtzite ZnO.
- Demonstrated linear scaling behavior with boron nitride nanotubes.
Conclusions:
- The developed algorithm provides an efficient and scalable approach for MLWF calculations.
- This method significantly reduces computational demands for electronic structure studies.
- The O(N) MLWF algorithm has broad applicability in condensed matter and materials science.
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