Hamiltonian transformation for accurate and efficient band structure interpolation

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Wu, Kai</dc:creator>
  <dc:creator>Li, Yingzhou</dc:creator>
  <dc:creator>Wu, Wentiao</dc:creator>
  <dc:creator>Lin, Lin</dc:creator>
  <dc:creator>Hu, Wei</dc:creator>
  <dc:creator>Yang, Jinlong</dc:creator>
  <dc:date>2024-12-13</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2024.200</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:v1-52</dc:identifier>
  <dc:identifier>mcid:2024.200</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2477</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Band structure interpolation</dc:subject>
  <dc:subject>Localized Hamiltonian</dc:subject>
  <dc:subject>Hamiltonian transformation</dc:subject>
  <dc:title>Hamiltonian transformation for accurate and efficient band structure interpolation</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>