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Cuprate Parent State Data

Data repository for paper https://arxiv.org/abs/2112.09735

Systematic electronic structure in the cuprate parent state from quantum many-body simulations

Prerequisites

To fully reproduce the results, please use the following codes:

  • PySCF

    • make sure you use the branch kpoint_symm and the linked version of pyscf.
    • including the basis for calculation, IAO references, modification in initial guess, density fitting and allow kpoints symmetry.

  • libDMET

    • main DMET library

  • block2

    • DMRG solver

  • VASP

    • basis completeness check with plane wave basis

  • SpinW

    • spin-wave calculations

Directory

  • 01_crystal_geometry: crystal structures in VASP-POSCAR format.

    • Hg-1201
    • Hg-1212
    • CCO
    • CuO2
    • La2CuO4

  • 02_benchmark:

    • 02_data.xlsx
    • example_scripts

  • 03_dmet: DMET for Hg-Ba-Ca-Cu-O systems.

    • 03_data.xlsx
    • Hg-1201
    • Hg-1212
    • CCO
    • CuO2

  • 04_other_script:

    • iao_reference: script for generating reference local orbitals.