Advanced topics

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

• Spin-orbit coupling and non-collinear calculations
• Advanced Poisson solvers
  • Multipole moment corrections
  • Adding extra vacuum to the Poisson grid
• Classical electrodynamics
  • Quasistatic Finite-Difference Time-Domain method
  • Hybrid Quantum/Classical Scheme
• Constrained DFT (cDFT)
  • Introduction
  • Theoretical Background
  • Notes on using cDFT
  • Constructing diabatic Hamiltonians
  • Example of hole transfer in \(He_2^+\)
  • References
• Delta Self-Consistent Field
  • Linear expansion Delta Self-Consistent Field
  • Simple molecules
  • Exciting an adsorbate
• DeltaCodesDFT - Comparing Solid State DFT Codes, Basis Sets and Potentials
• Exact exchange
  • Self-consistent plane-wave implementation
  • Non self-consistent plane-wave implementation
  • Self-consistent finite-difference implementation
• External potential
  • Examples
  • Several potentials
  • Your own potential
• Grids
• Isotropic and anisotropic hyperfine coupling paramters
  • Python API and CLI
  • G-factors
  • Hydrogen 21 cm line
• 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
  • Local Orbitals
• Excited-State Calculations with Maximum Overlap Method and Direct Optimization
  • Maximum overlap method
  • Direct optimization
  • Example I: Excitation energy Rydberg state of water
  • Example II: Geometry relaxation excited-state of carbon monoxide
  • Example III: Constrained optimization charge transfer excited state of N-phenylpyrrole
  • References
• Excited State Calculations with Direct Optimization and Generalized Mode Following
  • Generalized mode following
  • Example I: Doubly excited state of ethylene
  • Example II: Charge transfer excited state of N-phenylpyrrole
  • Example III: Stability analysis and breaking instability of ground state dihydrogen
  • References
• Occupation number smearing
  • create_occ_calc()
  • fermi_dirac()
  • marzari_vanderbilt()
  • methfessel_paxton()
  • OccupationNumberCalculator
  • FixedOccupationNumbers
  • ParallelLayout
  • occupation_numbers()
  • Tetrahedron method
• Orbital-free Density Functional Theory (OFDFT)
  • Theoretical introduction
  • Running the OFDFT GPAW module
• RPA correlation energy
  • Parameters
  • Convergence
• Scissors operator for LCAO mode
  • non_self_consistent_scissors_shift()
  • WS2 layer on top of MoS2 layer
• 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
• Custom convergence criteria
  • Additional convergence keywords
  • Changing criteria behavior
  • Converging forces
  • Example: fixed iterations
  • Writing your own criteria
  • Built-in criteria
• Pipek-Mezey Wannier Functions
  • Introduction
  • Theoretical Background
• The Perdew-Zunger Self-Interaction Correction (PZ-SIC)
  • Example
  • References