Skip to content

Coulomb

This page gives hints on how to treat adequately the Coulomb interaction, especially in charged cells, with the ABINIT package.

Introduction

ABINIT can treat charged systems (e.g. either for molecules, or for dopants in a supercell), using the cellcharge input variable. A careful convergence study with respect to the cell size must however be done.

Depending on the dimension, different treatment of the Coulomb interaction can be enforced, governed by icutcoul for ground-state calculations (possibly alternatively icoulomb if the Coulomb interaction is to be computed in real space using wavelets), by gw_icutcoul for GW calculations, and fock_icutcoul for the specific evaluation of the Fock exchange energy in ground-state calculations with hybrid functionals.

For charged systems, we provide now additional information concerning usepotzero. It is well known that the electrostatic potential (arising from ion-ion, ion-electron, and electron- electron interactions) is ill-defined within periodic boundary conditions. However, it is less well known that the total energy of a charged cell is also ill-defined. In fact, after a careful derivation in [Bruneval2014], it was shown that the above two statements are tightly linked: when the number of electrons differs from the number of protons in a cell, the necessary compensating background that enforces the overall charge neutrality is sensitive to the arbitrary average electrostatic potential.

ABINIT offers the possibility to choose which convention to use for the average electrostatic potential with the keyword usepotzero.

In PAW, one can choose among 3 options:

  • the average of smooth electrostatic potential is set to zero;
  • the average of all-electron electrostatic potential is set to zero;
  • the average of smooth electrostatic potential is set to a finite value, which follows the Quantum Espresso implementation (see [Giannozzi2009] for more details).

Only options 1 and 3 are valid for the NCPP case.

None of these conventions is intrinsically more correct than the other ones. This is just an arbitrary choice, but ABINIT now permits a straight comparison to the other codes.

basic:

useful:

  • fock_icutcoul Integer that governs the CUT-off for COULomb interaction
  • gw_icutcoul GW CUT-off for COULomb interaction
  • rcut Radius of the CUT-off for coulomb interaction
  • usepotzero USE POTential ZERO
  • vcutgeo V (potential) CUT-off GEOmetry

expert:

Selected Input Files

v7: