Kai Wu^1,2, Yingzhou Li³, Wentiao Wu¹, Lin Lin⁴, Wei Hu^1*, Jinlong Yang^1*

1 School of Future Technology, University of Science and Technology of China, Hefei, Anhui 230026, China

2 Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy

3 School of Mathematical Sciences, Fudan University, Shanghai 200433, China

4 Department of Mathematics, University of California, Berkeley, California 94720, United States

* Corresponding authors emails: whuustc@ustc.edu.cn, jlyang@ustc.edu.cn

DOI10.24435/materialscloud:v1-52 [version v2]

Publication date: Dec 13, 2024

How to cite this record

Kai Wu, Yingzhou Li, Wentiao Wu, Lin Lin, Wei Hu, Jinlong Yang, Hamiltonian transformation for accurate and efficient band structure interpolation, Materials Cloud Archive 2024.200 (2024), https://doi.org/10.24435/materialscloud:v1-52

Description

Electronic band structures is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often encounter difficulties with complex systems, such as those involving entangled bands or topological obstructions. In this work, we introduce the Hamiltonian transformation (HT) method, a novel framework that directly enhances interpolation accuracy by localizing the Hamiltonian. Using a pre-optimized transformation, HT produces a far more localized Hamiltonian than WI, achieving up to two orders of magnitude greater accuracy for entangled bands. Although HT utilizes a slightly larger, nonlocal numerical basis set, its construction is rapid and requires no optimization, resulting in significant computational speedups. These features make HT a more precise, efficient, and robust alternative to WI for band structure interpolation, as further verified by high-throughput calculations.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:c7f075d31b15d2f7ff01a9ba9b48c1c8	1.2 KiB	Description of files
high_throughput.zip MD5md5:1a6b18457877156257fa1dd93fea398f	1.1 GiB	High-throughput calculation files
pseudo.zip MD5md5:3345bf7ffbc0b6d57a8c0b333fa01f11	21.4 MiB	Pseudopotentials used in the high-throughput calculation
HT_tests.zip MD5md5:ad0124496788a212ffc5971a41f051ea	19.7 MiB	Other test files in the paper apart from high-throughput tests

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External references

Keywords

Band structure interpolation Localized Hamiltonian Hamiltonian transformation