Hamiltonian transformation for accurate and efficient band structure interpolation

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    "id": "2466", 
    "contributors": [
      {
        "givennames": "Kai", 
        "affiliations": [
          "School of Future Technology, University of Science and Technology of China, Hefei, Anhui 230026, China", 
          "Dipartimento di Fisica, Universit\u00e0 di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy"
        ], 
        "familyname": "Wu"
      }, 
      {
        "givennames": "Yingzhou", 
        "affiliations": [
          "School of Mathematical Sciences, Fudan University, Shanghai 200433, China"
        ], 
        "familyname": "Li"
      }, 
      {
        "givennames": "Wentiao", 
        "affiliations": [
          "School of Future Technology, University of Science and Technology of China, Hefei, Anhui 230026, China"
        ], 
        "familyname": "Wu"
      }, 
      {
        "givennames": "Lin", 
        "affiliations": [
          "Department of Mathematics, University of California, Berkeley, California 94720, United States"
        ], 
        "familyname": "Lin"
      }, 
      {
        "email": "whuustc@ustc.edu.cn", 
        "affiliations": [
          "School of Future Technology, University of Science and Technology of China, Hefei, Anhui 230026, China"
        ], 
        "givennames": "Wei", 
        "familyname": "Hu"
      }, 
      {
        "email": "jlyang@ustc.edu.cn", 
        "affiliations": [
          "School of Future Technology, University of Science and Technology of China, Hefei, Anhui 230026, China"
        ], 
        "givennames": "Jinlong", 
        "familyname": "Yang"
      }
    ], 
    "status": "published", 
    "title": "Hamiltonian transformation for accurate and efficient band structure interpolation", 
    "references": [
      {
        "type": "Preprint", 
        "citation": "Wu K, Li Y, Wu W, et al. Hamiltonian Transformation for Band Structure Calculations[J]. arXiv preprint.", 
        "url": "https://arxiv.org/abs/2211.02846"
      }
    ], 
    "license_addendum": null, 
    "license": "Creative Commons Attribution 4.0 International", 
    "doi": "10.24435/materialscloud:y0-tj", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2466"
    }, 
    "publication_date": "Dec 11, 2024, 09:37:40", 
    "keywords": [
      "Band structure interpolation", 
      "Localized Hamiltonian", 
      "Hamiltonian transformation"
    ], 
    "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.", 
    "is_last": false, 
    "conceptrecid": "2465", 
    "owner": 1461
  }, 
  "revision": 8, 
  "updated": "2024-12-13T08:35:37.433573+00:00", 
  "id": "2466", 
  "created": "2024-12-08T16:21:23.969674+00:00"
}