Advanced topicsΒΆ
Here is a list of specific advanced topics and functionalities of the GPAW calculator:
- LCAO Mode
- Parallel runs
- Convergence Issues
- Restart files
- The residual minimization method
- Orthogonalizing the wave functions
- External potential
- XC Functionals
- Exact exchange
- RPA correlation energy
- Advanced Poisson solvers
- Keldysh Green functions
- Time-dependent density-functional theory (TDDFT)
- Ehrenfest dynamics (TDDFT/MD) - Theory
- Ehrenfest dynamics (TDDFT/MD)
- Classical electrodynamics
- 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
- Localised electrostatic charges in non-uniform dielectric media: Theory
- Delta Self-Consistent Field
- Density Of States
- X-Ray Absorption Spectroscopy (XAS)
- Density Mixing
- Command line interface
- Note on electrostatic potential
- Eigenvalues of core states
- Grids
- Setup generation