Model Hamiltonians

The program calculates by default the non-relativistic, self-consistent field (SCF) solution from the potential in the spin-restricted local density approximation (LDA) to the exchange-correlation (XC) potential. The post-SCF generalized gradient (GGA) corrections for the exchange and the correlation energies (each for a few different functionals) are calculated and printed on output. The program can be instructed to use the GGA corrections in the potential during the SCF as well. This will in general have little effect on the formation energy, but it may affect the Density of States (DOS).

• Density Functional
  • XC functionals
  • GGA+U
  • Spin polarization
  • OEP
• Relativistic Effects
• Solvation
  • COSMO: Conductor like Screening Model and the Solvation-key
  • Additional keys for periodic systems
• Electric and Magnetic Static Fields
• Nuclear model