Running SCF

• Initializing SCF
  • Charge Density
  • Wave function
• Constructing the Hamiltonian
  • Exchange-Correlation Functionals
  • DFT+U
• Solving the Hamiltonian
  • Explicit Diagonalization
  • Stochasic DFT
• Converging SCF
  • Charge Mixing
  • Smearing
• Accelerating the Calculation
  • K-point Parallelization
  • K-point Symmetry
  • Accelerating Grid Integration
  • Low Dimension Materials
• SCF in Complex Environments
  • Implicit Solvation Model
  • External Electric Field
  • Dipole Correction
  • Compensating Charge
  • Van-der-Waals Correction
• Spin-polarization and SOC
  • Non-spin-polarized Calculations
  • Collinear Spin Polarized Calculations
  • Noncollinear Spin Polarized Calculations
  • For the continuation job
• SOC Effects
  • SOC
  • Pseudopotentials and Numerical Atomic Orbitals
  • Partial-relativistic SOC Effect