Theoretical background

Within the theory part of the user documentation the parts of the underlying theory relevant to the user are sketched. This implies the theoretical aspects connected to numerical Fleur input parameters and theory parts employing approximations. For other parts of the theory the user is directed to read the original publications.

In detail the discussion of the theoretical background is organized as follows:

  1. Partitioning of the unit cell and energy ranges
  2. Representation of valence electrons
  3. The LAPW basis for thin film systems
  4. Details on the Hamiltonian and Overlap matrix setup
  5. Treatment of core electrons
  6. Usage of symmetries
  7. Construction of the charge density
  8. Construction of the potential