Electronic structure

• Density Of States
  • Total DOS
  • Molecular Orbital PDOS
  • Atomic Orbital PDOS
  • Wigner-Seitz LDOS
  • PDOS on LCAO orbitals
  • WIP
• Density of states
  • Projected Density of states (PDOS)
• Calculation of electronic band structures
  • Effect of spin-orbit coupling
• Band structure
• Electronic Band Structure Unfolding for Supercell Calculations
  • Brief theory overview
  • Band Structure Unfolding for MoS2 supercell with single sulfur vacancy
• Spin-orbit coupling
  • soc_eigenstates()
  • Band structure of bulk Pt
  • Band structure of monolayer WS2
  • Band structure of bulk Fe
  • Topological index of Bi2Se3
  • Magnetic anisotropy of hcp Co
• Berry phase calculations
  • Spontaneous polarization of tetragonal BaTiO3
  • Born effective charges of tetragonal BaTiO3
  • Topological properties of stanene from parallel transport
  • Polarization from from parallel transport
• Calculating band gap using the GLLB-sc functional
  • Spin-polarized GLLB-SC
  • References
• G0W0 calculation of the band gap of silicon
  • Ground state calculation
  • G0W0 calculation
  • Convergence
• PBE0 calculations for bulk silicon
  • PBE and PBE0 band gaps
  • Lattice constant and bulk modulus
• Tutorial: STM images - Al(111)
  • 2-d scans
  • Linescans
  • Scanning tunneling spectroscopy
• STM simulations
• Electron transport
  • Tight-binding description
  • DFT description