GPAW
  • Features and algorithms
  • Installation
  • Documentation
  • Tutorials and exercises
    • Basics and structure optimization
    • Energetics
    • Electronic structure
      • Density Of States
      • Density of states
      • Calculation of electronic band structures
      • Band structure
      • Electronic Band Structure Unfolding for Supercell Calculations
      • Spin-orbit coupling
      • Berry phase calculations
      • Calculating band gap using the GLLB-sc functional
      • G0W0 calculation of the band gap of silicon
      • PBE0 calculations for bulk silicon
      • Tutorial: STM images - Al(111)
      • STM simulations
      • Electron transport
    • Electrostatics and -dynamics
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
    • Wave functions and charge transfer
    • Local Orbitals
    • Frequently asked exercise questions
  • Atomic PAW Setups
  • Release notes
  • Contact
  • Frequently Asked Questions
  • Development
  • Summer schools
  • Workshops
  • Bugs!
GPAW
index | modules | gitlab | page source

Electronic structureΒΆ

  • 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
  • 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
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