Example: Generating an Excited State with and Electron Hole¶

Download Si_ElectronHole.run

There is the possibility define the excitation of an electron from a low lying, localized band to a virtual band. The ElectronHole key does allow the specification of the original band and the spin of the electron. The EnforcedSpinPolarization key allows to restrict the spin polarization of the whole system.

"$ADFBIN/band" <<eor

UNITS
    length Angstrom
    angle Degree
END

Atoms
  Si.frozen_core -0.67875 -0.67875 -0.67875
  Si              0.67875  0.67875  0.67875
End

BasisDefaults
  BasisType DZP
  core none
  Si.frozen_core  BasisType=DZP core=Large
End

Lattice
    0.000  2.715  2.715
    2.715  0.000  2.715
    2.715  2.715  0.000
End

XC
   LDA SCF VWN
END

UNRESTRICTED

ElectronHole
    BandIndex 1
    SpinIndex 1
End

EnforcedSpinPolarization 0

end input
eor