Skip to content

Density Functional Theory Parameters

Our platform currently supports multiple first-principles simulation engines (see applications). These are based on the Density Functional Theory (DFT) 1 model.

The reader who wishes to revise the fundamental theoretical framework underlying DFT is referred to the introductory literature on the subject.

We present in what follows the parameters which apply specifically to the DFT model type.

Subtype

We support the following Subtypes:

  • Generalized Gradient Approximation (gga) 1 (default)
  • Local Density Approximation (lda) 1

Functional

We support the following list of exchange-correlation functionals.

  • Perdew, Burke and Ernzerhof (pbe) 3 (default).
  • Perdew-Zunger (pz) 4

NOTE: for planewave pseudopotential DFT the functional part matches that used in the corresponding pseudopotential

Refiners

The following can be used as example refiners for the DFT model.

  • Hybrid Screened Exchange (hse) 5
  • GW approximation 6 (g0w0, for example)

Modifiers

DFT calculations might of might not treat the spin-orbit coupling interaction or magnetic interactions, which are both considered modifiers:

  • Spin-Orbit Coupling (soc), a relativistic quantum physical interaction of a particle's spin with its motion inside a potential 5.
  • Magnetism (magn), resulting from the spontaneous polarization (parallel lining up) of the spins of conduction electrons in ferromagnetic metals, such as iron, nickel and cobalt, giving rise to a magnetic moment in these materials even in the absence of an externally applied magnetic field 6.

Additional resourceful general references on DFT and associated concepts, beyond those outlined below, are contained in this page, to be referred to at the reader's discretion.