Advanced topics

Here is a list of specific advanced topics and functionalities of the GPAW calculator:

• LCAO Mode
  • Introduction
  • Basis-set generation
  • Running a calculation
  • Example
  • More on basis sets
  • Ghost atoms and basis set superposition errors
  • Notes on performance
  • Advanced basis generation
  • Miscellaneous remarks
• Parallel runs
  • Running jobs in parallel
  • Submitting a job to a queuing system
  • Alternative submit tool
  • Writing to files
  • Writing text output
  • Running different calculations in parallel
  • Parallelization options
• Occupation number smearing
  • Tetrahedron method
• Convergence Issues
• Restart files
  • Writing restart files
  • Reading restart files
• The residual minimization method
  • Algorithm
  • RMM-DIIS step
  • Preconditioning
  • References
• Orthogonalizing the wave functions
  • Gram-Schmidt procedure
  • Parallelization
• External potential
  • Examples
  • Several potentials
  • Your own potential
• XC Functionals
  • Exchange and correlation functionals
  • Exact exchange
  • Range separated functionals (RSF)
  • RPA correlation energy
  • TPSS notes
  • vdW-DF and BEEF-vdW
  • libvdwxc
  • van der Waals correction
  • Quasi-non-local exchange correlation approxmation
• Exact exchange
  • Self-consistent finite-difference implementation
  • Non self-consistent plane-wave implementation
• RPA correlation energy
  • Parameters
  • Convergence
• Advanced Poisson solvers
  • Multipole moment corrections
  • Adding extra vacuum to the Poisson grid
• Isotropic and anisotropic hyperfine coupling paramters
  • Python API and CLI
  • G-factors
  • Hydrogen 21 cm line
• Time-dependent density-functional theory (TDDFT)
  • Time-propagation TDDFT
  • Time-propagation TDDFT with LCAO
  • Linear response TDDFT
  • Linear response TDDFT 2 - indexed version
  • Linear dielectric response of an extended system: theory
  • Induced density oscillations and electric near field from TDDFT
• Ehrenfest dynamics (TDDFT/MD) - Theory
  • Time-dependent DFT in the PAW formalism
  • Time-propagation of the electron-ion system
  • References
• Ehrenfest dynamics (TDDFT/MD)
  • Ground state
  • Simulating H2 dissociation
  • Electronic stopping in graphene
  • References
• Classical electrodynamics
  • Quasistatic Finite-Difference Time-Domain method
  • Hybrid Quantum/Classical Scheme
• Bethe-Salpeter Equation - Theory
  • Introduction
  • The four point Bethe-Salpeter equation
  • Transform using electron-hole pair basis
  • Bethe-Salpeter equation as an effective two-particle Hamiltonian
  • Explicit kpoint dependence
  • Transform between electron-hole pair space and reciprocal space
  • Dielectric function and its relation to spectra
  • The implementation flowchart
  • Tamm-Dancoff approximation
• Quasi-particle spectrum in the GW approximation: theory
  • Introduction
  • Coulomb divergence
  • Frequency integration
  • Plasmon Pole Approximation
  • Hilbert transform
  • Parallelization
  • I/O
  • Convergence
  • Parameters
  • References
• Localised electrostatic charges in non-uniform dielectric media: Theory
  • Introduction
  • Defining the dielectric response of 2D layers
  • Calculating the energy of the periodic images
  • Calculating the energy of the isolated system
  • References
• Delta Self-Consistent Field
  • Linear expansion Delta Self-Consistent Field
  • Simple molecules
  • Exciting an adsorbate
• Maximum Overlap Method
  • Implementation
  • Notes on usage
  • Example I: Excitation energy molecular Rydberg states
  • Example II: Excited-state geometry relaxation
  • References
• Density Of States
  • Total DOS
  • Molecular Orbital PDOS
  • Atomic Orbital PDOS
  • Wigner-Seitz LDOS
  • PDOS on LCAO orbitals
  • WIP
• Electron-phonon coupling
  • Introduction
  • Example
  • Code
• Raman spectroscopy
  • References
  • Code
• X-Ray Absorption Spectroscopy (XAS)
  • Introduction
  • XAS cross section
  • Recursion method
  • Inverting the S matrix
• Density Mixing
  • Pulay Mixing
  • Special Metric
  • Specifying a Mixing Scheme in GPAW
  • References
• Note on electrostatic potential
• Eigenvalues of core states
• Grids
• Setup generation
  • All-electron calculations for spherical atoms
  • Generation of setups
  • Using your own setups