Publication date: Dec 13, 2024
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.
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README.txt
MD5md5:c7f075d31b15d2f7ff01a9ba9b48c1c8
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1.2 KiB | Description of files |
high_throughput.zip
MD5md5:1a6b18457877156257fa1dd93fea398f
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1.1 GiB | High-throughput calculation files |
pseudo.zip
MD5md5:3345bf7ffbc0b6d57a8c0b333fa01f11
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21.4 MiB | Pseudopotentials used in the high-throughput calculation |
HT_tests.zip
MD5md5:ad0124496788a212ffc5971a41f051ea
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19.7 MiB | Other test files in the paper apart from high-throughput tests |
2024.200 (version v2) [This version] | Dec 13, 2024 | DOI10.24435/materialscloud:v1-52 |
2024.198 (version v1) | Dec 11, 2024 | DOI10.24435/materialscloud:y0-tj |