hczhai / dmrg-soc-data

Data for ab initio Density Matrix Renormalization Group (DMRG) with Spin-Orbit Coupling (SOC)

Data for ab initio Density Matrix Renormalization Group (DMRG) with Spin-Orbit Coupling (SOC)

This includes the input and output files for the following paper:

• Huanchen Zhai, and Garnet Kin-Lic Chan. "A comparison between the one-and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group." J. Chem. Phys. 157, 164108 (2022). doi: 10.1063/5.0107805.

Software dependences:

• python 3.8
• DMRG: block2 >= 0.5.1 (with mpi) block2-preview
• DFT/CASSCF: pyscf 2.0.1 pyscf

Files:

• Cu atom
  • [00] 1-step SOC approach
  • [02] 2-step SOC approach
• Au atom
  • [00] 1-step SOC approach
  • [02] 2-step SOC approach
• DyCl6 (monomer)
  • [00] mean-field and DMRG-CASSCF
  • [01] orbitals for 2-step (depends on [00])
  • [02] 1-step SOC approach (depends on [00])
  • [04] 2-step SOC approach with 21 states per multiplicity (depends on [01])
  • [05] 2-step SOC approach with 42 states per multiplicity (depends on [01])
  • [06] 2-step SOC approach with 84 states per multiplicity (depends on [01])
• Dy2Cl10 (dimer)
  • [00] mean-field and orbitals for 1-step
  • [01] orbitals for 2-step (depends on [00])
  • [02] 1-step SOC-DMRG (depends on [00])
  • [04] 2-step SU2-DMRG without SOC (depends on [01])
  • [05] 2-step SU2-DMRG 1TTDM (depends on [04])
  • [06] 2-step effective Hamiltonian diagonalization (depends on [05])