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
TITLE Untitled

UNITS
    length Angstrom
    angle Degree
END

ATOMS Si
    -0.67875 -0.67875 -0.67875
    File $ADFRESOURCES/band/DZP/Si.2p
END

ATOMS Si
    0.67875 0.67875 0.67875
    File $ADFRESOURCES/band/DZP/Si
END

Lattice
    0.000  2.715  2.715
    2.715  0.000  2.715
    2.715  2.715  0.000
End

BasisDefaults
    BasisType DZP
    Core Large
End

XC
    LDA SCF VWN
END

UNRESTRICTED

ElectronHole
    BandIndex 1
    SpinIndex 1
End

EnforcedSpinPolarization 0

end input
eor