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.